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

C32H35F2N9O3 — CID 135362160

IUPAC1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide
SMILESCOc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3cnc(N4CC5C(C4)C5(F)F)nc3C)nn2)c(OC)c1
InChIInChI=1S/C32H35F2N9O3/c1-17-9-23-22(29(37-17)35-11-19-5-6-21(45-3)10-28(19)46-4)7-8-26(23)39-30(44)27-16-43(41-40-27)13-20-12-36-31(38-18(20)2)42-14-24-25(15-42)32(24,33)34/h5-6,9-10,12,16,24-26H,7-8,11,13-15H2,1-4H3,(H,35,37)(H,39,44)/t24?,25?,26-/m1/s1
InChIKeyTVPKTFMWCVAKPL-NRUKRLKBSA-N
MW631.69 g/mol
LogP3.88
Rot. Bonds10

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

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide (PubChem CID 135362160) has the molecular formula C32H35F2N9O3 and a molecular weight of 631.69 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide
PubChem CID135362160
Molecular FormulaC32H35F2N9O3
Molecular Weight631.69 g/mol
Exact Mass631.28
IUPAC Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide
SMILESCOc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3cnc(N4CC5C(C4)C5(F)F)nc3C)nn2)c(OC)c1
InChIInChI=1S/C32H35F2N9O3/c1-17-9-23-22(29(37-17)35-11-19-5-6-21(45-3)10-28(19)46-4)7-8-26(23)39-30(44)27-16-43(41-40-27)13-20-12-36-31(38-18(20)2)42-14-24-25(15-42)32(24,33)34/h5-6,9-10,12,16,24-26H,7-8,11,13-15H2,1-4H3,(H,35,37)(H,39,44)/t24?,25?,26-/m1/s1
InChIKeyTVPKTFMWCVAKPL-NRUKRLKBSA-N
XLogP3.88
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide?
The IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide (CID 135362160) is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide is COc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3cnc(N4CC5C(C4)C5(F)F)nc3C)nn2)c(OC)c1.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide?
The InChIKey is TVPKTFMWCVAKPL-NRUKRLKBSA-N. The full InChI is InChI=1S/C32H35F2N9O3/c1-17-9-23-22(29(37-17)35-11-19-5-6-21(45-3)10-28(19)46-4)7-8-26(23)39-30(44)27-16-43(41-40-27)13-20-12-36-31(38-18(20)2)42-14-24-25(15-42)32(24,33)34/h5-6,9-10,12,16,24-26H,7-8,11,13-15H2,1-4H3,(H,35,37)(H,39,44)/t24?,25?,26-/m1/s1.
What are the key properties of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide?
1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]-N-[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]triazole-4-carboxamide is sourced from PubChem (CID 135362160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).