4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C40H31F2N11O7 — CID 167013656

IUPAC4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOc1ccc(CN(Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C40H31F2N11O7/c1-60-26-4-2-23(3-5-26)18-51(19-24-14-33(27(39(56)57)16-29(24)41)45-37(54)31-6-8-35(49-47-31)52-12-10-43-21-52)20-25-15-34(28(40(58)59)17-30(25)42)46-38(55)32-7-9-36(50-48-32)53-13-11-44-22-53/h2-17,21-22H,18-20H2,1H3,(H,45,54)(H,46,55)(H,56,57)(H,58,59)
InChIKeyBVSXVJRPZAZWOV-UHFFFAOYSA-N
MW815.75 g/mol
LogP5.03
Rot. Bonds15

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

4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013656) has the molecular formula C40H31F2N11O7 and a molecular weight of 815.75 g/mol. Its IUPAC name is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013656
Molecular FormulaC40H31F2N11O7
Molecular Weight815.75 g/mol
Exact Mass815.24
IUPAC Name4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCOc1ccc(CN(Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1
InChIInChI=1S/C40H31F2N11O7/c1-60-26-4-2-23(3-5-26)18-51(19-24-14-33(27(39(56)57)16-29(24)41)45-37(54)31-6-8-35(49-47-31)52-12-10-43-21-52)20-25-15-34(28(40(58)59)17-30(25)42)46-38(55)32-7-9-36(50-48-32)53-13-11-44-22-53/h2-17,21-22H,18-20H2,1H3,(H,45,54)(H,46,55)(H,56,57)(H,58,59)
InChIKeyBVSXVJRPZAZWOV-UHFFFAOYSA-N
XLogP5.03
TPSA232.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.75
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013656) is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is COc1ccc(CN(Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)cc1.
What is the InChIKey of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is BVSXVJRPZAZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F2N11O7/c1-60-26-4-2-23(3-5-26)18-51(19-24-14-33(27(39(56)57)16-29(24)41)45-37(54)31-6-8-35(49-47-31)52-12-10-43-21-52)20-25-15-34(28(40(58)59)17-30(25)42)46-38(55)32-7-9-36(50-48-32)53-13-11-44-22-53/h2-17,21-22H,18-20H2,1H3,(H,45,54)(H,46,55)(H,56,57)(H,58,59).
What are the key properties of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 815.75 g/mol, XLogP of 5.03, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).