1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C30H23ClF3N7O3 — CID 118322936

About 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322936) has the molecular formula C30H23ClF3N7O3 and a molecular weight of 622.01 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• PubChem CID: 118322936
• Molecular Formula: C30H23ClF3N7O3
• Molecular Weight: 622.01 g/mol
• Exact Mass: 621.15
• IUPAC Name: 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2[C@@H]3CC(F)(F)[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
• InChI: InChI=1S/C30H23ClF3N7O3/c31-20-4-1-3-17(26(20)32)14-38-29(44)22-12-19-23(13-30(19,33)34)41(22)25(42)15-40-21-7-5-16(6-8-24-36-9-2-10-37-24)11-18(21)27(39-40)28(35)43/h1-5,7,9-11,19,22-23H,12-15H2,(H2,35,43)(H,38,44)/t19-,22+,23-/m1/s1
• InChIKey: RJACPJQOADBKNN-WTIAFYNJSA-N
• XLogP: 3.06
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.01
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322936) is 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC(F)(F)[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.

What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

The InChIKey is RJACPJQOADBKNN-WTIAFYNJSA-N. The full InChI is InChI=1S/C30H23ClF3N7O3/c31-20-4-1-3-17(26(20)32)14-38-29(44)22-12-19-23(13-30(19,33)34)41(22)25(42)15-40-21-7-5-16(6-8-24-36-9-2-10-37-24)11-18(21)27(39-40)28(35)43/h1-5,7,9-11,19,22-23H,12-15H2,(H2,35,43)(H,38,44)/t19-,22+,23-/m1/s1.

What are the key properties of 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?

1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 622.01 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptan-2-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).