4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

C35H28ClN9O8 — CID 167013241

IUPAC4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)ccc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIInChI=1S/C35H28ClN9O8/c36-24-18-23(35(50)51)28(39-33(47)26-8-10-31(43-41-26)45-14-11-37-20-45)19-29(24)53-16-4-3-15-52-21-5-6-22(34(48)49)27(17-21)38-32(46)25-7-9-30(42-40-25)44-12-1-2-13-44/h1-2,5-14,17-20H,3-4,15-16H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyRHLXXGAYVBAXSK-UHFFFAOYSA-N
MW738.12 g/mol
LogP5.04
Rot. Bonds15

About 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid

4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013241) has the molecular formula C35H28ClN9O8 and a molecular weight of 738.12 g/mol. Its IUPAC name is 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013241
Molecular FormulaC35H28ClN9O8
Molecular Weight738.12 g/mol
Exact Mass737.17
IUPAC Name4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)ccc1C(=O)O)c1ccc(-n2cccc2)nn1
InChIInChI=1S/C35H28ClN9O8/c36-24-18-23(35(50)51)28(39-33(47)26-8-10-31(43-41-26)45-14-11-37-20-45)19-29(24)53-16-4-3-15-52-21-5-6-22(34(48)49)27(17-21)38-32(46)25-7-9-30(42-40-25)44-12-1-2-13-44/h1-2,5-14,17-20H,3-4,15-16H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyRHLXXGAYVBAXSK-UHFFFAOYSA-N
XLogP5.04
TPSA225.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.12
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic 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-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013241) is 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(OCCCCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)ccc1C(=O)O)c1ccc(-n2cccc2)nn1.
What is the InChIKey of 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is RHLXXGAYVBAXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN9O8/c36-24-18-23(35(50)51)28(39-33(47)26-8-10-31(43-41-26)45-14-11-37-20-45)19-29(24)53-16-4-3-15-52-21-5-6-22(34(48)49)27(17-21)38-32(46)25-7-9-30(42-40-25)44-12-1-2-13-44/h1-2,5-14,17-20H,3-4,15-16H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 738.12 g/mol, XLogP of 5.04, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-carboxy-3-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).