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

C28H22Cl2F3N7O2 — CID 162520166

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (PubChem CID 162520166) has the molecular formula C28H22Cl2F3N7O2 and a molecular weight of 616.43 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
• PubChem CID: 162520166
• Molecular Formula: C28H22Cl2F3N7O2
• Molecular Weight: 616.43 g/mol
• Exact Mass: 615.12
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
• SMILES: Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(Cl)c2)c1
• InChI: InChI=1S/C28H22Cl2F3N7O2/c1-12-24(38-21(9-34-12)22-17(25(32)33)3-4-19(29)23(22)31)27(41)37-16-8-36-40(11-16)13(2)14-6-20(30)26(35-7-14)39-10-15-5-18(15)28(39)42/h3-4,6-9,11,13,15,18,25H,5,10H2,1-2H3,(H,37,41)/t13?,15-,18-/m1/s1
• InChIKey: CYUSFSQPVJASKS-HQKHBYFDSA-N
• XLogP: 6.27
• 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	616.43
LogP ≤ 5	6.27
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-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (CID 162520166) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide is Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c(Cl)c2)c1.

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

The InChIKey is CYUSFSQPVJASKS-HQKHBYFDSA-N. The full InChI is InChI=1S/C28H22Cl2F3N7O2/c1-12-24(38-21(9-34-12)22-17(25(32)33)3-4-19(29)23(22)31)27(41)37-16-8-36-40(11-16)13(2)14-6-20(30)26(35-7-14)39-10-15-5-18(15)28(39)42/h3-4,6-9,11,13,15,18,25H,5,10H2,1-2H3,(H,37,41)/t13?,15-,18-/m1/s1.

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide has a molecular weight of 616.43 g/mol, XLogP of 6.27, 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-[5-chloro-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 162520166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).