4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H23N5O2S — CID 155123146

IUPAC4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CC2CNC[C@H]2C1
InChIInChI=1S/C22H23N5O2S/c1-26(18-9-15-12-24-13-16(15)10-18)21-17(11-23)14-25-22-20(21)7-8-27(22)30(28,29)19-5-3-2-4-6-19/h2-8,14-16,18,24H,9-10,12-13H2,1H3/t15-,16?,18?/m1/s1
InChIKeyQOLYTIRQQAMJST-KLHKWILBSA-N
MW421.53 g/mol
LogP2.58
Rot. Bonds4

About 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 155123146) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID155123146
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CC2CNC[C@H]2C1
InChIInChI=1S/C22H23N5O2S/c1-26(18-9-15-12-24-13-16(15)10-18)21-17(11-23)14-25-22-20(21)7-8-27(22)30(28,29)19-5-3-2-4-6-19/h2-8,14-16,18,24H,9-10,12-13H2,1H3/t15-,16?,18?/m1/s1
InChIKeyQOLYTIRQQAMJST-KLHKWILBSA-N
XLogP2.58
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile with MolForge

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Related Compounds

(3S,4S)-3-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162390561
(3aR,6aS)-5-[[5-cyano-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108879
tert-butyl (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 155123125
1-(benzenesulfonyl)-4-N-methylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 177039469
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444
[10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]methanol;cyclopentane;propanenitrile
CID 144507282
N-[1-(benzenesulfonyl)-4-(cyclopentylamino)pyrrolo[2,3-b]pyridin-5-yl]-N-oxidohydroxylamine
CID 170206885
(2S)-2-[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]oxan-3-amine
CID 67345276
1-(benzenesulfonyl)-4-chloro-5-phenylpyrrolo[2,3-b]pyridine
CID 68762479
4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile
CID 163210539
3-[4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]butanenitrile
CID 67342778
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 155123146) is 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is CN(c1c(C#N)cnc2c1ccn2S(=O)(=O)c1ccccc1)C1CC2CNC[C@H]2C1.
What is the InChIKey of 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is QOLYTIRQQAMJST-KLHKWILBSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-26(18-9-15-12-24-13-16(15)10-18)21-17(11-23)14-25-22-20(21)7-8-27(22)30(28,29)19-5-3-2-4-6-19/h2-8,14-16,18,24H,9-10,12-13H2,1H3/t15-,16?,18?/m1/s1.
What are the key properties of 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-methylamino]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 155123146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).