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

C28H22ClF4N7O2 — CID 169081996

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

3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 169081996) has the molecular formula C28H22ClF4N7O2 and a molecular weight of 599.98 g/mol. Its IUPAC name is 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 169081996
• Molecular Formula: C28H22ClF4N7O2
• Molecular Weight: 599.98 g/mol
• Exact Mass: 599.15
• IUPAC Name: 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1c(C(C)n2cc(NC(=O)c3nccnc3-c3c(C(F)F)ccc(Cl)c3F)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F
• InChI: InChI=1S/C28H22ClF4N7O2/c1-12-18(9-36-26(21(12)30)39-10-14-7-17(14)28(39)42)13(2)40-11-15(8-37-40)38-27(41)24-23(34-5-6-35-24)20-16(25(32)33)3-4-19(29)22(20)31/h3-6,8-9,11,13-14,17,25H,7,10H2,1-2H3,(H,38,41)/t13?,14-,17-/m1/s1
• InChIKey: KYTCJYJGJWEFRH-DTLKIFBZSA-N
• XLogP: 5.76
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.98
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 169081996) is 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1c(C(C)n2cc(NC(=O)c3nccnc3-c3c(C(F)F)ccc(Cl)c3F)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1F.

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

The InChIKey is KYTCJYJGJWEFRH-DTLKIFBZSA-N. The full InChI is InChI=1S/C28H22ClF4N7O2/c1-12-18(9-36-26(21(12)30)39-10-14-7-17(14)28(39)42)13(2)40-11-15(8-37-40)38-27(41)24-23(34-5-6-35-24)20-16(25(32)33)3-4-19(29)22(20)31/h3-6,8-9,11,13-14,17,25H,7,10H2,1-2H3,(H,38,41)/t13?,14-,17-/m1/s1.

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

3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 599.98 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-fluoro-4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 169081996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).