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

C25H18ClF3N8O2 — CID 168679527

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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 168679527) has the molecular formula C25H18ClF3N8O2 and a molecular weight of 554.92 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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: 168679527
• Molecular Formula: C25H18ClF3N8O2
• Molecular Weight: 554.92 g/mol
• Exact Mass: 554.12
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)nc2)c1)c1cncc(-c2c(C(F)F)ccc(Cl)c2F)n1
• InChI: InChI=1S/C25H18ClF3N8O2/c26-17-2-1-15(22(28)29)20(21(17)27)18-7-30-8-19(35-18)23(38)34-14-6-33-36(11-14)9-12-4-31-25(32-5-12)37-10-13-3-16(13)24(37)39/h1-2,4-8,11,13,16,22H,3,9-10H2,(H,34,38)/t13-,16-/m1/s1
• InChIKey: DDRZBVJEBLWNAN-CZUORRHYSA-N
• XLogP: 4.14
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.92
LogP ≤ 5	4.14
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]-N-[1-[[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-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679527) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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-(difluoromethyl)-2-fluorophenyl]-N-[1-[[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]methyl]pyrazol-4-yl]pyrazine-2-carboxamide is O=C(Nc1cnn(Cc2cnc(N3C[C@H]4C[C@H]4C3=O)nc2)c1)c1cncc(-c2c(C(F)F)ccc(Cl)c2F)n1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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 DDRZBVJEBLWNAN-CZUORRHYSA-N. The full InChI is InChI=1S/C25H18ClF3N8O2/c26-17-2-1-15(22(28)29)20(21(17)27)18-7-30-8-19(35-18)23(38)34-14-6-33-36(11-14)9-12-4-31-25(32-5-12)37-10-13-3-16(13)24(37)39/h1-2,4-8,11,13,16,22H,3,9-10H2,(H,34,38)/t13-,16-/m1/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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-(difluoromethyl)-2-fluorophenyl]-N-[1-[[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 554.92 g/mol, XLogP of 4.14, 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]-N-[1-[[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 168679527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).