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

C33H24ClFN10O6 — CID 167013631

IUPAC4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24ClFN10O6/c34-22-14-20(32(48)49)26(38-30(46)24-4-6-28(42-40-24)44-10-8-36-16-44)12-18(22)2-1-3-19-13-27(21(33(50)51)15-23(19)35)39-31(47)25-5-7-29(43-41-25)45-11-9-37-17-45/h4-17H,1-3H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyPYSAMIVOKWKZCS-UHFFFAOYSA-N
MW711.07 g/mol
LogP4.51
Rot. Bonds12

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

4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013631) has the molecular formula C33H24ClFN10O6 and a molecular weight of 711.07 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013631
Molecular FormulaC33H24ClFN10O6
Molecular Weight711.07 g/mol
Exact Mass710.16
IUPAC Name4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24ClFN10O6/c34-22-14-20(32(48)49)26(38-30(46)24-4-6-28(42-40-24)44-10-8-36-16-44)12-18(22)2-1-3-19-13-27(21(33(50)51)15-23(19)35)39-31(47)25-5-7-29(43-41-25)45-11-9-37-17-45/h4-17H,1-3H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51)
InChIKeyPYSAMIVOKWKZCS-UHFFFAOYSA-N
XLogP4.51
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.07
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-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-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013631) is 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is PYSAMIVOKWKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClFN10O6/c34-22-14-20(32(48)49)26(38-30(46)24-4-6-28(42-40-24)44-10-8-36-16-44)12-18(22)2-1-3-19-13-27(21(33(50)51)15-23(19)35)39-31(47)25-5-7-29(43-41-25)45-11-9-37-17-45/h4-17H,1-3H2,(H,38,46)(H,39,47)(H,48,49)(H,50,51).
What are the key properties of 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 711.07 g/mol, XLogP of 4.51, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).