6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile

C23H26ClN5O2S — CID 67496244

IUPAC6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIInChI=1S/C23H26ClN5O2S/c24-21-13-18(28-12-11-27-9-2-4-19(27)15-28)6-7-22(21)32(30,31)20-8-10-29(16-20)23-5-1-3-17(14-25)26-23/h1,3,5-7,13,19-20H,2,4,8-12,15-16H2/t19-,20-/m0/s1
InChIKeyOSCWGXCDTRPZGU-PMACEKPBSA-N
MW472.01 g/mol
LogP2.94
Rot. Bonds4

About 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile

6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 67496244) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID67496244
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1
InChIInChI=1S/C23H26ClN5O2S/c24-21-13-18(28-12-11-27-9-2-4-19(27)15-28)6-7-22(21)32(30,31)20-8-10-29(16-20)23-5-1-3-17(14-25)26-23/h1,3,5-7,13,19-20H,2,4,8-12,15-16H2/t19-,20-/m0/s1
InChIKeyOSCWGXCDTRPZGU-PMACEKPBSA-N
XLogP2.94
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57336063
4-[(3S)-3-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57336064
4-[(3S)-3-[2-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 57336067
4-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
CID 67496933
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57334296
6-[(3S)-3-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57334443
(S)-2-(3-(2-Chloro-4-(4-methylpiperazin-1-yl)phenylsulfonyl)pyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 57334446
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
6-[(3S)-3-(2-chlorophenyl)sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 57335198
2-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495340
6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 67496823
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile
CID 57334297

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile (CID 67496244) is 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1.
What is the InChIKey of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is OSCWGXCDTRPZGU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c24-21-13-18(28-12-11-27-9-2-4-19(27)15-28)6-7-22(21)32(30,31)20-8-10-29(16-20)23-5-1-3-17(14-25)26-23/h1,3,5-7,13,19-20H,2,4,8-12,15-16H2/t19-,20-/m0/s1.
What are the key properties of 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 472.01 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 67496244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).