1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C29H25F2N7O3 — CID 135221605

About 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221605) has the molecular formula C29H25F2N7O3 and a molecular weight of 557.56 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 135221605
• Molecular Formula: C29H25F2N7O3
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.20
• IUPAC Name: 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: Cc1nc2ccc(-c3cccc(N(F)C(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3)cc2[nH]1
• InChI: InChI=1S/C29H25F2N7O3/c1-16-33-22-10-9-18(12-23(22)34-16)17-5-4-6-20(11-17)38(31)29(41)25-13-19(30)14-36(25)26(39)15-37-24-8-3-2-7-21(24)27(35-37)28(32)40/h2-12,19,25H,13-15H2,1H3,(H2,32,40)(H,33,34)/t19-,25+/m1/s1
• InChIKey: RLLMEIPHOPYLAX-CLOONOSVSA-N
• XLogP: 3.84
• TPSA: 130.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221605) is 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is Cc1nc2ccc(-c3cccc(N(F)C(=O)[C@@H]4C[C@@H](F)CN4C(=O)Cn4nc(C(N)=O)c5ccccc54)c3)cc2[nH]1.

What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is RLLMEIPHOPYLAX-CLOONOSVSA-N. The full InChI is InChI=1S/C29H25F2N7O3/c1-16-33-22-10-9-18(12-23(22)34-16)17-5-4-6-20(11-17)38(31)29(41)25-13-19(30)14-36(25)26(39)15-37-24-8-3-2-7-21(24)27(35-37)28(32)40/h2-12,19,25H,13-15H2,1H3,(H2,32,40)(H,33,34)/t19-,25+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 557.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-4-fluoro-2-[fluoro-[3-(2-methyl-3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).