(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide

C47H37Cl2FN8O6 — CID 46893534

About (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide

(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide (PubChem CID 46893534) has the molecular formula C47H37Cl2FN8O6 and a molecular weight of 899.77 g/mol. Its IUPAC name is (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
• PubChem CID: 46893534
• Molecular Formula: C47H37Cl2FN8O6
• Molecular Weight: 899.77 g/mol
• Exact Mass: 898.22
• IUPAC Name: (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
• SMILES: COc1cccc2c(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc(-c4ncc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]c6c5)o4)cc3F)nc(Cl)cc12
• InChI: InChI=1S/C47H37Cl2FN8O6/c1-62-36-11-3-7-26-28(36)21-39(48)55-41(26)46(60)57-17-5-9-34(57)43-52-32-16-13-24(20-33(32)53-43)38-23-51-45(64-38)25-14-15-31(30(50)19-25)54-44(59)35-10-6-18-58(35)47(61)42-27-8-4-12-37(63-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,34-35H,5-6,9-10,17-18H2,1-2H3,(H,52,53)(H,54,59)/t34-,35+/m0/s1
• InChIKey: MTYKAXBPJFOHAF-OIDHKYIRSA-N
• XLogP: 9.66
• TPSA: 168.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.77
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide (CID 46893534) is (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide is COc1cccc2c(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc(-c4ncc(-c5ccc6nc([C@@H]7CCCN7C(=O)c7nc(Cl)cc8c(OC)cccc78)[nH]c6c5)o4)cc3F)nc(Cl)cc12.

What is the InChIKey of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide?

The InChIKey is MTYKAXBPJFOHAF-OIDHKYIRSA-N. The full InChI is InChI=1S/C47H37Cl2FN8O6/c1-62-36-11-3-7-26-28(36)21-39(48)55-41(26)46(60)57-17-5-9-34(57)43-52-32-16-13-24(20-33(32)53-43)38-23-51-45(64-38)25-14-15-31(30(50)19-25)54-44(59)35-10-6-18-58(35)47(61)42-27-8-4-12-37(63-2)29(27)22-40(49)56-42/h3-4,7-8,11-16,19-23,34-35H,5-6,9-10,17-18H2,1-2H3,(H,52,53)(H,54,59)/t34-,35+/m0/s1.

What are the key properties of (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide?

(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide has a molecular weight of 899.77 g/mol, XLogP of 9.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46893534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).