(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

C34H35N9O4S2 — CID 164791203

IUPAC(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCOc1ccc(CN(C)c2nsc(NC(=O)N3C[C@H]4CC(N(C)c5c(C#N)cnc6c5ccn6S(=O)(=O)c5ccccc5)C[C@H]4C3)n2)cc1
InChIInChI=1S/C34H35N9O4S2/c1-40(19-22-9-11-27(47-3)12-10-22)32-37-33(48-39-32)38-34(44)42-20-23-15-26(16-24(23)21-42)41(2)30-25(17-35)18-36-31-29(30)13-14-43(31)49(45,46)28-7-5-4-6-8-28/h4-14,18,23-24,26H,15-16,19-21H2,1-3H3,(H,37,38,39,44)/t23-,24+,26?
InChIKeyHYGWARJFZCHRFV-MAOIWGCQSA-N
MW697.85 g/mol
LogP5.02
Rot. Bonds9

About (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide

(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 164791203) has the molecular formula C34H35N9O4S2 and a molecular weight of 697.85 g/mol. Its IUPAC name is (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID164791203
Molecular FormulaC34H35N9O4S2
Molecular Weight697.85 g/mol
Exact Mass697.23
IUPAC Name(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCOc1ccc(CN(C)c2nsc(NC(=O)N3C[C@H]4CC(N(C)c5c(C#N)cnc6c5ccn6S(=O)(=O)c5ccccc5)C[C@H]4C3)n2)cc1
InChIInChI=1S/C34H35N9O4S2/c1-40(19-22-9-11-27(47-3)12-10-22)32-37-33(48-39-32)38-34(44)42-20-23-15-26(16-24(23)21-42)41(2)30-25(17-35)18-36-31-29(30)13-14-43(31)49(45,46)28-7-5-4-6-8-28/h4-14,18,23-24,26H,15-16,19-21H2,1-3H3,(H,37,38,39,44)/t23-,24+,26?
InChIKeyHYGWARJFZCHRFV-MAOIWGCQSA-N
XLogP5.02
TPSA149.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.85
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-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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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 164791203) is (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-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 (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is COc1ccc(CN(C)c2nsc(NC(=O)N3C[C@H]4CC(N(C)c5c(C#N)cnc6c5ccn6S(=O)(=O)c5ccccc5)C[C@H]4C3)n2)cc1.
What is the InChIKey of (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is HYGWARJFZCHRFV-MAOIWGCQSA-N. The full InChI is InChI=1S/C34H35N9O4S2/c1-40(19-22-9-11-27(47-3)12-10-22)32-37-33(48-39-32)38-34(44)42-20-23-15-26(16-24(23)21-42)41(2)30-25(17-35)18-36-31-29(30)13-14-43(31)49(45,46)28-7-5-4-6-8-28/h4-14,18,23-24,26H,15-16,19-21H2,1-3H3,(H,37,38,39,44)/t23-,24+,26?.
What are the key properties of (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
(3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 697.85 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-[(4-methoxyphenyl)methyl-methylamino]-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 164791203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).