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

C32H23F2N11O6 — CID 162752194

IUPAC4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CNCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H23F2N11O6/c33-21-11-19(31(48)49)25(38-29(46)23-1-3-27(42-40-23)44-7-5-35-15-44)9-17(21)13-37-14-18-10-26(20(32(50)51)12-22(18)34)39-30(47)24-2-4-28(43-41-24)45-8-6-36-16-45/h1-12,15-16,37H,13-14H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyVSXSOHSYPVNFRX-UHFFFAOYSA-N
MW695.60 g/mol
LogP3.11
Rot. Bonds12

About 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]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]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 162752194) has the molecular formula C32H23F2N11O6 and a molecular weight of 695.60 g/mol. Its IUPAC name is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]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]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID162752194
Molecular FormulaC32H23F2N11O6
Molecular Weight695.60 g/mol
Exact Mass695.18
IUPAC Name4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CNCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H23F2N11O6/c33-21-11-19(31(48)49)25(38-29(46)23-1-3-27(42-40-23)44-7-5-35-15-44)9-17(21)13-37-14-18-10-26(20(32(50)51)12-22(18)34)39-30(47)24-2-4-28(43-41-24)45-8-6-36-16-45/h1-12,15-16,37H,13-14H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyVSXSOHSYPVNFRX-UHFFFAOYSA-N
XLogP3.11
TPSA232.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.60
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]methyl]-5-fluoro-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-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]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]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 162752194) is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]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]methylamino]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]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CNCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is VSXSOHSYPVNFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N11O6/c33-21-11-19(31(48)49)25(38-29(46)23-1-3-27(42-40-23)44-7-5-35-15-44)9-17(21)13-37-14-18-10-26(20(32(50)51)12-22(18)34)39-30(47)24-2-4-28(43-41-24)45-8-6-36-16-45/h1-12,15-16,37H,13-14H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylamino]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]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 695.60 g/mol, XLogP of 3.11, 12 rotatable bonds, 5 hydrogen bond donors, and 13 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]methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 162752194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).