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

C29H25ClF3N7O2 — CID 166898769

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 166898769) has the molecular formula C29H25ClF3N7O2 and a molecular weight of 596.01 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 166898769
• Molecular Formula: C29H25ClF3N7O2
• Molecular Weight: 596.01 g/mol
• Exact Mass: 595.17
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1cc(N2C[C@H]3CC[C@H]3C2=O)ncc1C(C)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
• InChI: InChI=1S/C29H25ClF3N7O2/c1-14-7-24(39-12-16-3-4-18(16)29(39)42)35-9-20(14)15(2)40-13-17(8-36-40)37-28(41)23-11-34-10-22(38-23)25-19(27(32)33)5-6-21(30)26(25)31/h5-11,13,15-16,18,27H,3-4,12H2,1-2H3,(H,37,41)/t15?,16-,18-/m1/s1
• InChIKey: LDYUMFSQPGDGKD-WOEZKJSCSA-N
• XLogP: 6.01
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 166898769) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1cc(N2C[C@H]3CC[C@H]3C2=O)ncc1C(C)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-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is LDYUMFSQPGDGKD-WOEZKJSCSA-N. The full InChI is InChI=1S/C29H25ClF3N7O2/c1-14-7-24(39-12-16-3-4-18(16)29(39)42)35-9-20(14)15(2)40-13-17(8-36-40)37-28(41)23-11-34-10-22(38-23)25-19(27(32)33)5-6-21(30)26(25)31/h5-11,13,15-16,18,27H,3-4,12H2,1-2H3,(H,37,41)/t15?,16-,18-/m1/s1.

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

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 596.01 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[4-methyl-6-[(1R,5S)-2-oxo-3-azabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 166898769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).