2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid

C34H28N10O6 — CID 167013362

IUPAC2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
SMILESCOC(=O)c1ccc(CCCc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H28N10O6/c1-50-34(49)24-8-6-22(18-28(24)38-32(46)26-10-12-30(42-40-26)44-16-14-36-20-44)4-2-3-21-5-7-23(33(47)48)27(17-21)37-31(45)25-9-11-29(41-39-25)43-15-13-35-19-43/h5-20H,2-4H2,1H3,(H,37,45)(H,38,46)(H,47,48)
InChIKeyGNXQTFOFYIRBCU-UHFFFAOYSA-N
MW672.66 g/mol
LogP3.80
Rot. Bonds12

About 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid

2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid (PubChem CID 167013362) has the molecular formula C34H28N10O6 and a molecular weight of 672.66 g/mol. Its IUPAC name is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
PubChem CID167013362
Molecular FormulaC34H28N10O6
Molecular Weight672.66 g/mol
Exact Mass672.22
IUPAC Name2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
SMILESCOC(=O)c1ccc(CCCc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C34H28N10O6/c1-50-34(49)24-8-6-22(18-28(24)38-32(46)26-10-12-30(42-40-26)44-16-14-36-20-44)4-2-3-21-5-7-23(33(47)48)27(17-21)37-31(45)25-9-11-29(41-39-25)43-15-13-35-19-43/h5-20H,2-4H2,1H3,(H,37,45)(H,38,46)(H,47,48)
InChIKeyGNXQTFOFYIRBCU-UHFFFAOYSA-N
XLogP3.80
TPSA209.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.66
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
The IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid (CID 167013362) is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid.
What is the SMILES notation for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
The canonical SMILES for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid is COC(=O)c1ccc(CCCc2ccc(C(=O)O)c(NC(=O)c3ccc(-n4ccnc4)nn3)c2)cc1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
The InChIKey is GNXQTFOFYIRBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N10O6/c1-50-34(49)24-8-6-22(18-28(24)38-32(46)26-10-12-30(42-40-26)44-16-14-36-20-44)4-2-3-21-5-7-23(33(47)48)27(17-21)37-31(45)25-9-11-29(41-39-25)43-15-13-35-19-43/h5-20H,2-4H2,1H3,(H,37,45)(H,38,46)(H,47,48).
What are the key properties of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid?
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid has a molecular weight of 672.66 g/mol, XLogP of 3.80, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid is sourced from PubChem (CID 167013362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).