6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide

C30H26ClF3N8O2 — CID 162520478

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520478) has the molecular formula C30H26ClF3N8O2 and a molecular weight of 623.04 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 162520478
• Molecular Formula: C30H26ClF3N8O2
• Molecular Weight: 623.04 g/mol
• Exact Mass: 622.18
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1nc(N2C[C@H]3CC[C@H]3C2=O)ncc1C1(n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)CC1
• InChI: InChI=1S/C30H26ClF3N8O2/c1-14-20(10-36-29(38-14)41-12-16-3-4-18(16)28(41)44)30(7-8-30)42-13-17(9-37-42)39-27(43)25-15(2)35-11-22(40-25)23-19(26(33)34)5-6-21(31)24(23)32/h5-6,9-11,13,16,18,26H,3-4,7-8,12H2,1-2H3,(H,39,43)/t16-,18-/m1/s1
• InChIKey: AZCVLFPJXKIRMP-SJLPKXTDSA-N
• XLogP: 5.64
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.04
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520478) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1nc(N2C[C@H]3CC[C@H]3C2=O)ncc1C1(n2cc(NC(=O)c3nc(-c4c(C(F)F)ccc(Cl)c4F)cnc3C)cn2)CC1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is AZCVLFPJXKIRMP-SJLPKXTDSA-N. The full InChI is InChI=1S/C30H26ClF3N8O2/c1-14-20(10-36-29(38-14)41-12-16-3-4-18(16)28(41)44)30(7-8-30)42-13-17(9-37-42)39-27(43)25-15(2)35-11-22(40-25)23-19(26(33)34)5-6-21(31)24(23)32/h5-6,9-11,13,16,18,26H,3-4,7-8,12H2,1-2H3,(H,39,43)/t16-,18-/m1/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 623.04 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[1-[4-methyl-2-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]pyrimidin-5-yl]cyclopropyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).