5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C37H31F2N10O12P — CID 170379287

About 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 170379287) has the molecular formula C37H31F2N10O12P and a molecular weight of 876.68 g/mol. Its IUPAC name is 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• PubChem CID: 170379287
• Molecular Formula: C37H31F2N10O12P
• Molecular Weight: 876.68 g/mol
• Exact Mass: 876.18
• IUPAC Name: 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
• SMILES: O=C(CCOP(=O)(O)O)OCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1
• InChI: InChI=1S/C37H31F2N10O12P/c38-25-16-23(36(53)54)29(42-34(51)27-4-6-31(46-44-27)48-11-9-40-18-48)14-21(25)2-1-3-22-15-30(43-35(52)28-5-7-32(47-45-28)49-12-10-41-19-49)24(17-26(22)39)37(55)60-20-59-33(50)8-13-61-62(56,57)58/h4-7,9-12,14-19H,1-3,8,13,20H2,(H,42,51)(H,43,52)(H,53,54)(H2,56,57,58)
• InChIKey: OKMKJZIWYCGZDS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 302.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.68
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The IUPAC name of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 170379287) is 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

What is the SMILES notation for 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The canonical SMILES for 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(CCOP(=O)(O)O)OCOC(=O)c1cc(F)c(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.

What is the InChIKey of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

The InChIKey is OKMKJZIWYCGZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F2N10O12P/c38-25-16-23(36(53)54)29(42-34(51)27-4-6-31(46-44-27)48-11-9-40-18-48)14-21(25)2-1-3-22-15-30(43-35(52)28-5-7-32(47-45-28)49-12-10-41-19-49)24(17-26(22)39)37(55)60-20-59-33(50)8-13-61-62(56,57)58/h4-7,9-12,14-19H,1-3,8,13,20H2,(H,42,51)(H,43,52)(H,53,54)(H2,56,57,58).

What are the key properties of 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?

5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 876.68 g/mol, XLogP of 3.45, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 170379287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).