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

C33H33N9O4S2 — CID 162390553

IUPAC5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCOc1ccc(N(C)c2nsc(NC(=O)N3CC4CC(N(C)c5c(C#N)cnc6c5ccn6S(=O)(=O)c5ccccc5)CC4C3)n2)cc1
InChIInChI=1S/C33H33N9O4S2/c1-39(29-23(17-34)18-35-30-28(29)13-14-42(30)48(44,45)27-7-5-4-6-8-27)25-15-21-19-41(20-22(21)16-25)33(43)37-32-36-31(38-47-32)40(2)24-9-11-26(46-3)12-10-24/h4-14,18,21-22,25H,15-16,19-20H2,1-3H3,(H,36,37,38,43)
InChIKeyVHHYGMZRRSMSKD-UHFFFAOYSA-N
MW683.82 g/mol
LogP5.15
Rot. Bonds8

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

5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (PubChem CID 162390553) has the molecular formula C33H33N9O4S2 and a molecular weight of 683.82 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
PubChem CID162390553
Molecular FormulaC33H33N9O4S2
Molecular Weight683.82 g/mol
Exact Mass683.21
IUPAC Name5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
SMILESCOc1ccc(N(C)c2nsc(NC(=O)N3CC4CC(N(C)c5c(C#N)cnc6c5ccn6S(=O)(=O)c5ccccc5)CC4C3)n2)cc1
InChIInChI=1S/C33H33N9O4S2/c1-39(29-23(17-34)18-35-30-28(29)13-14-42(30)48(44,45)27-7-5-4-6-8-27)25-15-21-19-41(20-22(21)16-25)33(43)37-32-36-31(38-47-32)40(2)24-9-11-26(46-3)12-10-24/h4-14,18,21-22,25H,15-16,19-20H2,1-3H3,(H,36,37,38,43)
InChIKeyVHHYGMZRRSMSKD-UHFFFAOYSA-N
XLogP5.15
TPSA149.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The IUPAC name of 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide (CID 162390553) is 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-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 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is COc1ccc(N(C)c2nsc(NC(=O)N3CC4CC(N(C)c5c(C#N)cnc6c5ccn6S(=O)(=O)c5ccccc5)CC4C3)n2)cc1.
What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
The InChIKey is VHHYGMZRRSMSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O4S2/c1-39(29-23(17-34)18-35-30-28(29)13-14-42(30)48(44,45)27-7-5-4-6-8-27)25-15-21-19-41(20-22(21)16-25)33(43)37-32-36-31(38-47-32)40(2)24-9-11-26(46-3)12-10-24/h4-14,18,21-22,25H,15-16,19-20H2,1-3H3,(H,36,37,38,43).
What are the key properties of 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide?
5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide has a molecular weight of 683.82 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(benzenesulfonyl)-5-cyanopyrrolo[2,3-b]pyridin-4-yl]-methylamino]-N-[3-(4-methoxy-N-methylanilino)-1,2,4-thiadiazol-5-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide is sourced from PubChem (CID 162390553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).