(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

C21H25N9OS — CID 155108940

IUPAC(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
SMILESCN(C)Cc1nsc(NC(=O)N2C[C@H]3CC(Nc4c(C#N)cnc5[nH]ccc45)C[C@H]3C2)n1
InChIInChI=1S/C21H25N9OS/c1-29(2)11-17-26-20(32-28-17)27-21(31)30-9-12-5-15(6-13(12)10-30)25-18-14(7-22)8-24-19-16(18)3-4-23-19/h3-4,8,12-13,15H,5-6,9-11H2,1-2H3,(H2,23,24,25)(H,26,27,28,31)/t12-,13+,15?
InChIKeyZSCRRHPSQZHAGI-NNQSOWQGSA-N
MW451.56 g/mol
LogP2.70
Rot. Bonds5

About (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

(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 (PubChem CID 155108940) has the molecular formula C21H25N9OS and a molecular weight of 451.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155108940
Molecular FormulaC21H25N9OS
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name(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
SMILESCN(C)Cc1nsc(NC(=O)N2C[C@H]3CC(Nc4c(C#N)cnc5[nH]ccc45)C[C@H]3C2)n1
InChIInChI=1S/C21H25N9OS/c1-29(2)11-17-26-20(32-28-17)27-21(31)30-9-12-5-15(6-13(12)10-30)25-18-14(7-22)8-24-19-16(18)3-4-23-19/h3-4,8,12-13,15H,5-6,9-11H2,1-2H3,(H2,23,24,25)(H,26,27,28,31)/t12-,13+,15?
InChIKeyZSCRRHPSQZHAGI-NNQSOWQGSA-N
XLogP2.70
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(3aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155123248
(3aR,6aS)-5-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 155108812
(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
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
(3R,4R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2,2-dimethylpropyl)-4-ethylpyrrolidine-1-carboxamide
CID 155123255
(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
(3aR,6aS)-N-[3-(2-hydroxy-2-methylpropoxy)-1,2,4-thiadiazol-5-yl]-5-[(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 164791257
(3aR)-N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 135191172
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
(7aR)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide
CID 126569946
CID 165036355
CID 165036355
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)Cc1nsc(NC(=O)N2C[C@H]3CC(Nc4c(C#N)cnc5[nH]ccc45)C[C@H]3C2)n1.
What is the InChIKey of (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?
The InChIKey is ZSCRRHPSQZHAGI-NNQSOWQGSA-N. The full InChI is InChI=1S/C21H25N9OS/c1-29(2)11-17-26-20(32-28-17)27-21(31)30-9-12-5-15(6-13(12)10-30)25-18-14(7-22)8-24-19-16(18)3-4-23-19/h3-4,8,12-13,15H,5-6,9-11H2,1-2H3,(H2,23,24,25)(H,26,27,28,31)/t12-,13+,15?.
What are the key properties of (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?
(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 has a molecular weight of 451.56 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155108940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).