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

C26H20ClF3N8O2 — CID 162520401

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520401) has the molecular formula C26H20ClF3N8O2 and a molecular weight of 568.95 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 162520401
• Molecular Formula: C26H20ClF3N8O2
• Molecular Weight: 568.95 g/mol
• Exact Mass: 568.13
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: C[C@@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C26H20ClF3N8O2/c1-12(14-5-32-26(33-6-14)37-10-13-4-17(13)25(37)40)38-11-15(7-34-38)35-24(39)20-9-31-8-19(36-20)21-16(23(29)30)2-3-18(27)22(21)28/h2-3,5-9,11-13,17,23H,4,10H2,1H3,(H,35,39)/t12-,13+,17+/m0/s1
• InChIKey: BMKQYMBEHNGCOC-OGHNNQOOSA-N
• XLogP: 4.70
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.95
LogP ≤ 5	4.70
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-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520401) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is C[C@@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1)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-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is BMKQYMBEHNGCOC-OGHNNQOOSA-N. The full InChI is InChI=1S/C26H20ClF3N8O2/c1-12(14-5-32-26(33-6-14)37-10-13-4-17(13)25(37)40)38-11-15(7-34-38)35-24(39)20-9-31-8-19(36-20)21-16(23(29)30)2-3-18(27)22(21)28/h2-3,5-9,11-13,17,23H,4,10H2,1H3,(H,35,39)/t12-,13+,17+/m0/s1.

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 568.95 g/mol, XLogP of 4.70, 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-[(1S)-1-[2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).