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

C29H25ClF3N7O3 — CID 168679555

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

6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 168679555) has the molecular formula C29H25ClF3N7O3 and a molecular weight of 612.01 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 168679555
• Molecular Formula: C29H25ClF3N7O3
• Molecular Weight: 612.01 g/mol
• Exact Mass: 611.17
• IUPAC Name: 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1c(C(C)n2cc(NC(=O)c3cncc(-c4c(OC(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1C
• InChI: InChI=1S/C29H25ClF3N7O3/c1-13-14(2)26(39-11-16-6-18(16)28(39)42)35-8-19(13)15(3)40-12-17(7-36-40)37-27(41)22-10-34-9-21(38-22)24-23(43-29(32)33)5-4-20(30)25(24)31/h4-5,7-10,12,15-16,18,29H,6,11H2,1-3H3,(H,37,41)/t15?,16-,18-/m1/s1
• InChIKey: SOARPTXSWUKGOA-WOEZKJSCSA-N
• XLogP: 5.59
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.01
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 168679555) is 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1c(C(C)n2cc(NC(=O)c3cncc(-c4c(OC(F)F)ccc(Cl)c4F)n3)cn2)cnc(N2C[C@H]3C[C@H]3C2=O)c1C.

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

The InChIKey is SOARPTXSWUKGOA-WOEZKJSCSA-N. The full InChI is InChI=1S/C29H25ClF3N7O3/c1-13-14(2)26(39-11-16-6-18(16)28(39)42)35-8-19(13)15(3)40-12-17(7-36-40)37-27(41)22-10-34-9-21(38-22)24-23(43-29(32)33)5-4-20(30)25(24)31/h4-5,7-10,12,15-16,18,29H,6,11H2,1-3H3,(H,37,41)/t15?,16-,18-/m1/s1.

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

6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 612.01 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-N-[1-[1-[4,5-dimethyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 168679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).