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

C30H23ClF3N7O3 — CID 162520068

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

6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 162520068) has the molecular formula C30H23ClF3N7O3 and a molecular weight of 622.01 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 162520068
• Molecular Formula: C30H23ClF3N7O3
• Molecular Weight: 622.01 g/mol
• Exact Mass: 621.15
• IUPAC Name: 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(OC(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C#C[C@H]2C1=O
• InChI: InChI=1S/C30H23ClF3N7O3/c1-14-8-18(9-36-27(14)40-12-17-4-5-20(17)29(40)43)16(3)41-13-19(10-37-41)38-28(42)26-15(2)35-11-22(39-26)24-23(44-30(33)34)7-6-21(31)25(24)32/h6-11,13,16-17,20,30H,12H2,1-3H3,(H,38,42)/t16?,17-,20-/m1/s1
• InChIKey: SXCCJBJODCKNTI-HMEKMZBJSA-N
• XLogP: 5.20
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.01
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 162520068) is 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

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

The canonical SMILES for 6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1cc(C(C)n2cc(NC(=O)c3nc(-c4c(OC(F)F)ccc(Cl)c4F)cnc3C)cn2)cnc1N1C[C@H]2C#C[C@H]2C1=O.

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

The InChIKey is SXCCJBJODCKNTI-HMEKMZBJSA-N. The full InChI is InChI=1S/C30H23ClF3N7O3/c1-14-8-18(9-36-27(14)40-12-17-4-5-20(17)29(40)43)16(3)41-13-19(10-37-41)38-28(42)26-15(2)35-11-22(39-26)24-23(44-30(33)34)7-6-21(31)25(24)32/h6-11,13,16-17,20,30H,12H2,1-3H3,(H,38,42)/t16?,17-,20-/m1/s1.

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

6-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 622.01 g/mol, XLogP of 5.20, 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]-3-methyl-N-[1-[1-[5-methyl-6-[(1S,5R)-2-oxo-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3-pyridinyl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).