Ubrogepant
C29H26F3N5O3
1374248-77-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  40 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 13.0042 11.0824 0.0 0
M  V30 2 C 7.7002 6.6685 0.0 0
M  V30 3 N 6.9302 5.3348 0.0 0
M  V30 4 O 6.9302 8.0022 0.0 0
M  V30 5 O 5.3901 2.6673 0.0 0
M  V30 6 C 2.3101 2.6673 0.0 0
M  V30 7 C 3.0801 1.3337 0.0 0
M  V30 8 F 1.7464 0.5637 0.0 0
M  V30 9 F 3.8501 0.0000 0.0 0
M  V30 10 F 4.4139 2.1037 0.0 0
M  V30 11 C 0.7700 5.3348 0.0 0
M  V30 12 C 13.9877 8.5204 0.0 0 CFG=1
M  V30 13 C 15.3946 7.8939 0.0 0
M  V30 14 C 12.5808 9.1467 0.0 0
M  V30 15 C 13.8267 6.9887 0.0 0
M  V30 16 C 14.1486 10.0520 0.0 0
M  V30 17 C 16.4251 9.0385 0.0 0
M  V30 18 C 15.8705 6.4293 0.0 0
M  V30 19 C 11.5503 8.0022 0.0 0
M  V30 20 C 12.3203 6.6685 0.0 0
M  V30 21 N 15.6551 10.3721 0.0 0
M  V30 22 N 17.9314 8.7183 0.0 0
M  V30 23 C 17.3768 6.1092 0.0 0
M  V30 24 C 10.0102 8.0022 0.0 0
M  V30 25 N 11.5503 5.3348 0.0 0
M  V30 26 C 18.4074 7.2536 0.0 0
M  V30 27 C 9.2402 6.6685 0.0 0
M  V30 28 C 10.0102 5.3348 0.0 0
M  V30 29 C 5.3901 5.3348 0.0 0 CFG=2
M  V30 30 C 4.6201 6.6685 0.0 0
M  V30 31 C 4.6201 4.0012 0.0 0
M  V30 32 C 3.0801 6.6685 0.0 0 CFG=1
M  V30 33 N 3.0801 4.0012 0.0 0
M  V30 34 C 2.3101 5.3348 0.0 0 CFG=1
M  V30 35 C 2.3101 8.0022 0.0 0
M  V30 36 C 3.0801 9.3360 0.0 0
M  V30 37 C 0.7700 8.0022 0.0 0
M  V30 38 C 2.3101 10.6697 0.0 0
M  V30 39 C 0.0000 9.3360 0.0 0
M  V30 40 C 0.7700 10.6697 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 16
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 2 27
M  V30 5 1 29 3 CFG=3
M  V30 6 2 5 31
M  V30 7 1 6 7
M  V30 8 1 6 33
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 7 10
M  V30 12 1 34 11 CFG=3
M  V30 13 1 12 13
M  V30 14 1 12 14 CFG=1
M  V30 15 1 12 15
M  V30 16 1 12 16
M  V30 17 1 13 17
M  V30 18 2 13 18
M  V30 19 1 14 19
M  V30 20 1 15 20
M  V30 21 1 16 21
M  V30 22 1 17 21
M  V30 23 2 17 22
M  V30 24 1 18 23
M  V30 25 1 19 20
M  V30 26 2 19 24
M  V30 27 2 20 25
M  V30 28 1 22 26
M  V30 29 2 23 26
M  V30 30 1 24 27
M  V30 31 1 25 28
M  V30 32 2 27 28
M  V30 33 1 29 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 1 31 33
M  V30 37 1 32 34
M  V30 38 1 32 35 CFG=3
M  V30 39 1 33 34
M  V30 40 2 35 36
M  V30 41 1 35 37
M  V30 42 1 36 38
M  V30 43 2 37 39
M  V30 44 2 38 40
M  V30 45 1 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 12 29 32 34)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1374248-77-7

> <cas.index.name>
Spiro[6H-cyclopenta[b]pyridine-6,3′-[3H]pyrrolo[2,3-b]pyridine]-3-carboxamide, 1′,2′,5,7-tetrahydro-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3-piperidinyl]-2′-oxo-, (3′S)-

> <molecular.formula>
C29H26F3N5O3

> <molecular.weight>
549.54

> <boiling.point.predicted>
729.4±60.0 °C    Press: 760 Torr

> <density.predicted>
1.45±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.08±0.20    Most Acidic Temp: 25 °C

$$$$
