6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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

C29H26ClF3N8O3 — CID 168679582

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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]-3-(2-hydroxypropan-2-yl)-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 168679582) has the molecular formula C29H26ClF3N8O3 and a molecular weight of 627.03 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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]-3-(2-hydroxypropan-2-yl)-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: 168679582
• Molecular Formula: C29H26ClF3N8O3
• Molecular Weight: 627.03 g/mol
• Exact Mass: 626.18
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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)c2nc(-c3c(C(F)F)ccc(Cl)c3F)cnc2C(C)(C)O)cn1
• InChI: InChI=1S/C29H26ClF3N8O3/c1-13(15-7-35-28(36-8-15)40-11-14-6-18(14)27(40)43)41-12-16(9-37-41)38-26(42)23-24(29(2,3)44)34-10-20(39-23)21-17(25(32)33)4-5-19(30)22(21)31/h4-5,7-10,12-14,18,25,44H,6,11H2,1-3H3,(H,38,42)/t13-,14+,18+/m0/s1
• InChIKey: CKEGFUSYPFFTDE-PMUMKWKESA-N
• XLogP: 4.93
• TPSA: 139.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.03
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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]-3-(2-hydroxypropan-2-yl)-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 168679582) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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]-3-(2-hydroxypropan-2-yl)-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]-3-(2-hydroxypropan-2-yl)-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)c2nc(-c3c(C(F)F)ccc(Cl)c3F)cnc2C(C)(C)O)cn1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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 CKEGFUSYPFFTDE-PMUMKWKESA-N. The full InChI is InChI=1S/C29H26ClF3N8O3/c1-13(15-7-35-28(36-8-15)40-11-14-6-18(14)27(40)43)41-12-16(9-37-41)38-26(42)23-24(29(2,3)44)34-10-20(39-23)21-17(25(32)33)4-5-19(30)22(21)31/h4-5,7-10,12-14,18,25,44H,6,11H2,1-3H3,(H,38,42)/t13-,14+,18+/m0/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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]-3-(2-hydroxypropan-2-yl)-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 627.03 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-(2-hydroxypropan-2-yl)-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 168679582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).