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

C27H22ClF3N8O3 — CID 168679530

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

6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 168679530) has the molecular formula C27H22ClF3N8O3 and a molecular weight of 598.97 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 168679530
• Molecular Formula: C27H22ClF3N8O3
• Molecular Weight: 598.97 g/mol
• Exact Mass: 598.15
• IUPAC Name: 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1nc(N2C[C@H]3C[C@H]3C2=O)ncc1Cn1cc(NC(=O)c2nc(-c3c(OC(F)F)ccc(Cl)c3F)cnc2C)cn1
• InChI: InChI=1S/C27H22ClF3N8O3/c1-12-15(6-33-27(35-12)39-10-14-5-17(14)25(39)41)9-38-11-16(7-34-38)36-24(40)23-13(2)32-8-19(37-23)21-20(42-26(30)31)4-3-18(28)22(21)29/h3-4,6-8,11,14,17,26H,5,9-10H2,1-2H3,(H,36,40)/t14-,17-/m1/s1
• InChIKey: QKUJFWQNWXUDGB-RHSMWYFYSA-N
• XLogP: 4.42
• TPSA: 128.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.97
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679530) is 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc(N2C[C@H]3C[C@H]3C2=O)ncc1Cn1cc(NC(=O)c2nc(-c3c(OC(F)F)ccc(Cl)c3F)cnc2C)cn1.

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

The InChIKey is QKUJFWQNWXUDGB-RHSMWYFYSA-N. The full InChI is InChI=1S/C27H22ClF3N8O3/c1-12-15(6-33-27(35-12)39-10-14-5-17(14)25(39)41)9-38-11-16(7-34-38)36-24(40)23-13(2)32-8-19(37-23)21-20(42-26(30)31)4-3-18(28)22(21)29/h3-4,6-8,11,14,17,26H,5,9-10H2,1-2H3,(H,36,40)/t14-,17-/m1/s1.

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

6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 598.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168679530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).