(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

C27H28N8O4S2 — CID 155108879

IUPAC(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
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@@H]5CN(C(=O)Nc6nc(CO)ns6)C[C@@H]5C4)c(C#N)cnc32)cc1
InChIInChI=1S/C27H28N8O4S2/c1-16-3-5-21(6-4-16)41(38,39)35-8-7-22-24(19(11-28)12-29-25(22)35)33(2)20-9-17-13-34(14-18(17)10-20)27(37)31-26-30-23(15-36)32-40-26/h3-8,12,17-18,20,36H,9-10,13-15H2,1-2H3,(H,30,31,32,37)/t17-,18+,20?
InChIKeyGLBYUEVZAHQHLQ-UFRUDQCGSA-N
MW592.71 g/mol
LogP3.18
Rot. Bonds6

About (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

(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 (PubChem CID 155108879) has the molecular formula C27H28N8O4S2 and a molecular weight of 592.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155108879
Molecular FormulaC27H28N8O4S2
Molecular Weight592.71 g/mol
Exact Mass592.17
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@@H]5CN(C(=O)Nc6nc(CO)ns6)C[C@@H]5C4)c(C#N)cnc32)cc1
InChIInChI=1S/C27H28N8O4S2/c1-16-3-5-21(6-4-16)41(38,39)35-8-7-22-24(19(11-28)12-29-25(22)35)33(2)20-9-17-13-34(14-18(17)10-20)27(37)31-26-30-23(15-36)32-40-26/h3-8,12,17-18,20,36H,9-10,13-15H2,1-2H3,(H,30,31,32,37)/t17-,18+,20?
InChIKeyGLBYUEVZAHQHLQ-UFRUDQCGSA-N
XLogP3.18
TPSA157.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

CID 165036355
CID 165036355
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
(3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-[(dimethylamino)methyl]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108940
(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-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aS,6aR)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-oxo-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);molecular hydrogen;hydrobromide
CID 165071091
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132
(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
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
(3aR)-5-[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]-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 167097570
5-[2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl(methyl)amino]-N-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 123893594
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
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4C[C@@H]5CN(C(=O)Nc6nc(CO)ns6)C[C@@H]5C4)c(C#N)cnc32)cc1.
What is the InChIKey of (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?
The InChIKey is GLBYUEVZAHQHLQ-UFRUDQCGSA-N. The full InChI is InChI=1S/C27H28N8O4S2/c1-16-3-5-21(6-4-16)41(38,39)35-8-7-22-24(19(11-28)12-29-25(22)35)33(2)20-9-17-13-34(14-18(17)10-20)27(37)31-26-30-23(15-36)32-40-26/h3-8,12,17-18,20,36H,9-10,13-15H2,1-2H3,(H,30,31,32,37)/t17-,18+,20?.
What are the key properties of (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?
(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 has a molecular weight of 592.71 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155108879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).