1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide

C34H36N8O3 — CID 140932709

IUPAC1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide
SMILESCOc1ccc(CNc2nccc3c2CC[C@H]3NC(=O)c2cnn(Cc3ccc(N4C[C@@H]5C(C#N)[C@@H]5C4)nc3C)c2)c(OC)c1
InChIInChI=1S/C34H36N8O3/c1-20-22(5-9-32(39-20)41-18-28-27(13-35)29(28)19-41)16-42-17-23(15-38-42)34(43)40-30-8-7-26-25(30)10-11-36-33(26)37-14-21-4-6-24(44-2)12-31(21)45-3/h4-6,9-12,15,17,27-30H,7-8,14,16,18-19H2,1-3H3,(H,36,37)(H,40,43)/t27?,28-,29+,30-/m1/s1
InChIKeyTWMGUIMYGMKACB-BCVVUZKJSA-N
MW604.72 g/mol
LogP4.28
Rot. Bonds10

About 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide

1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide (PubChem CID 140932709) has the molecular formula C34H36N8O3 and a molecular weight of 604.72 g/mol. Its IUPAC name is 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide
PubChem CID140932709
Molecular FormulaC34H36N8O3
Molecular Weight604.72 g/mol
Exact Mass604.29
IUPAC Name1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide
SMILESCOc1ccc(CNc2nccc3c2CC[C@H]3NC(=O)c2cnn(Cc3ccc(N4C[C@@H]5C(C#N)[C@@H]5C4)nc3C)c2)c(OC)c1
InChIInChI=1S/C34H36N8O3/c1-20-22(5-9-32(39-20)41-18-28-27(13-35)29(28)19-41)16-42-17-23(15-38-42)34(43)40-30-8-7-26-25(30)10-11-36-33(26)37-14-21-4-6-24(44-2)12-31(21)45-3/h4-6,9-12,15,17,27-30H,7-8,14,16,18-19H2,1-3H3,(H,36,37)(H,40,43)/t27?,28-,29+,30-/m1/s1
InChIKeyTWMGUIMYGMKACB-BCVVUZKJSA-N
XLogP4.28
TPSA130.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide (CID 140932709) is 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide is COc1ccc(CNc2nccc3c2CC[C@H]3NC(=O)c2cnn(Cc3ccc(N4C[C@@H]5C(C#N)[C@@H]5C4)nc3C)c2)c(OC)c1.
What is the InChIKey of 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide?
The InChIKey is TWMGUIMYGMKACB-BCVVUZKJSA-N. The full InChI is InChI=1S/C34H36N8O3/c1-20-22(5-9-32(39-20)41-18-28-27(13-35)29(28)19-41)16-42-17-23(15-38-42)34(43)40-30-8-7-26-25(30)10-11-36-33(26)37-14-21-4-6-24(44-2)12-31(21)45-3/h4-6,9-12,15,17,27-30H,7-8,14,16,18-19H2,1-3H3,(H,36,37)(H,40,43)/t27?,28-,29+,30-/m1/s1.
What are the key properties of 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide?
1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide has a molecular weight of 604.72 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-3-pyridinyl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 140932709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).