6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide

C31H29ClF3N7O3 — CID 162520357

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide (PubChem CID 162520357) has the molecular formula C31H29ClF3N7O3 and a molecular weight of 640.07 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide
• PubChem CID: 162520357
• Molecular Formula: C31H29ClF3N7O3
• Molecular Weight: 640.07 g/mol
• Exact Mass: 639.20
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide
• SMILES: Cc1c(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc(N2C[C@H]3[C@H](C)[C@H]3C2=O)c1C
• InChI: InChI=1S/C31H29ClF3N7O3/c1-13-14(2)29(41-11-20-15(3)24(20)31(41)45)37-8-19(13)16(4)42-10-17(7-38-42)39-30(44)27-23(12-43)36-9-22(40-27)25-18(28(34)35)5-6-21(32)26(25)33/h5-10,15-16,20,24,28,43H,11-12H2,1-4H3,(H,39,44)/t15-,16?,20-,24+/m0/s1
• InChIKey: JBQUDNWNXOKITO-MSNHJBPLSA-N
• XLogP: 5.66
• TPSA: 126.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.07
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide (CID 162520357) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide is Cc1c(C(C)n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3CO)cn2)cnc(N2C[C@H]3[C@H](C)[C@H]3C2=O)c1C.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide?

The InChIKey is JBQUDNWNXOKITO-MSNHJBPLSA-N. The full InChI is InChI=1S/C31H29ClF3N7O3/c1-13-14(2)29(41-11-20-15(3)24(20)31(41)45)37-8-19(13)16(4)42-10-17(7-38-42)39-30(44)27-23(12-43)36-9-22(40-27)25-18(28(34)35)5-6-21(32)26(25)33/h5-10,15-16,20,24,28,43H,11-12H2,1-4H3,(H,39,44)/t15-,16?,20-,24+/m0/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide has a molecular weight of 640.07 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S,6S)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-(hydroxymethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 162520357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).