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

C34H27FN10O7 — CID 167013225

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H27FN10O7/c1-52-28-16-22(34(50)51)27(39-32(47)25-6-8-30(43-41-25)45-12-10-37-18-45)14-20(28)4-2-3-19-13-26(21(33(48)49)15-23(19)35)38-31(46)24-5-7-29(42-40-24)44-11-9-36-17-44/h5-18H,2-4H2,1H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyXZPKYVHVGHWKCQ-UHFFFAOYSA-N
MW706.65 g/mol
LogP3.86
Rot. Bonds13

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 167013225) has the molecular formula C34H27FN10O7 and a molecular weight of 706.65 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID167013225
Molecular FormulaC34H27FN10O7
Molecular Weight706.65 g/mol
Exact Mass706.20
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C34H27FN10O7/c1-52-28-16-22(34(50)51)27(39-32(47)25-6-8-30(43-41-25)45-12-10-37-18-45)14-20(28)4-2-3-19-13-26(21(33(48)49)15-23(19)35)38-31(46)24-5-7-29(42-40-24)44-11-9-36-17-44/h5-18H,2-4H2,1H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyXZPKYVHVGHWKCQ-UHFFFAOYSA-N
XLogP3.86
TPSA229.23 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.65
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 167013225) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1CCCc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is XZPKYVHVGHWKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN10O7/c1-52-28-16-22(34(50)51)27(39-32(47)25-6-8-30(43-41-25)45-12-10-37-18-45)14-20(28)4-2-3-19-13-26(21(33(48)49)15-23(19)35)38-31(46)24-5-7-29(42-40-24)44-11-9-36-17-44/h5-18H,2-4H2,1H3,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 706.65 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 167013225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).