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

C27H20ClF4N7O2 — CID 168679573

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 168679573) has the molecular formula C27H20ClF4N7O2 and a molecular weight of 585.95 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 168679573
• Molecular Formula: C27H20ClF4N7O2
• Molecular Weight: 585.95 g/mol
• Exact Mass: 585.13
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cc1F)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C27H20ClF4N7O2/c1-12(24-19(29)5-15(7-34-24)38-10-13-4-17(13)27(38)41)39-11-14(6-35-39)36-26(40)21-9-33-8-20(37-21)22-16(25(31)32)2-3-18(28)23(22)30/h2-3,5-9,11-13,17,25H,4,10H2,1H3,(H,36,40)/t12?,13-,17-/m1/s1
• InChIKey: DNUCXZKXZBADNW-QQGYXAEISA-N
• XLogP: 5.45
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.95
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679573) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is CC(c1ncc(N2C[C@H]3C[C@H]3C2=O)cc1F)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.

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

The InChIKey is DNUCXZKXZBADNW-QQGYXAEISA-N. The full InChI is InChI=1S/C27H20ClF4N7O2/c1-12(24-19(29)5-15(7-34-24)38-10-13-4-17(13)27(38)41)39-11-14(6-35-39)36-26(40)21-9-33-8-20(37-21)22-16(25(31)32)2-3-18(28)23(22)30/h2-3,5-9,11-13,17,25H,4,10H2,1H3,(H,36,40)/t12?,13-,17-/m1/s1.

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 585.95 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3-fluoro-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168679573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).