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

C33H24F2N10O6 — CID 175731739

IUPAC3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1c(CCCc2cc(F)cc(C(=O)O)c2NC(=O)c2ccc(-n3ccnc3)nn2)cc(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O6/c34-20-12-18(28(22(14-20)32(48)49)38-30(46)24-4-6-26(42-40-24)44-10-8-36-16-44)2-1-3-19-13-21(35)15-23(33(50)51)29(19)39-31(47)25-5-7-27(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)
InChIKeyQEUUHPAEOCAQJW-UHFFFAOYSA-N
MW694.62 g/mol
LogP3.99
Rot. Bonds12

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

3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 175731739) has the molecular formula C33H24F2N10O6 and a molecular weight of 694.62 g/mol. Its IUPAC name is 3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID175731739
Molecular FormulaC33H24F2N10O6
Molecular Weight694.62 g/mol
Exact Mass694.18
IUPAC Name3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1c(CCCc2cc(F)cc(C(=O)O)c2NC(=O)c2ccc(-n3ccnc3)nn2)cc(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C33H24F2N10O6/c34-20-12-18(28(22(14-20)32(48)49)38-30(46)24-4-6-26(42-40-24)44-10-8-36-16-44)2-1-3-19-13-21(35)15-23(33(50)51)29(19)39-31(47)25-5-7-27(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)
InChIKeyQEUUHPAEOCAQJW-UHFFFAOYSA-N
XLogP3.99
TPSA220.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-carboxy-5-fluoro-2-[(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 3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 175731739) is 3-[3-[3-carboxy-5-fluoro-2-[(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 3-[3-[3-carboxy-5-fluoro-2-[(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 3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1c(CCCc2cc(F)cc(C(=O)O)c2NC(=O)c2ccc(-n3ccnc3)nn2)cc(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is QEUUHPAEOCAQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N10O6/c34-20-12-18(28(22(14-20)32(48)49)38-30(46)24-4-6-26(42-40-24)44-10-8-36-16-44)2-1-3-19-13-21(35)15-23(33(50)51)29(19)39-31(47)25-5-7-27(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 3-[3-[3-carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
3-[3-[3-carboxy-5-fluoro-2-[(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 694.62 g/mol, XLogP of 3.99, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-carboxy-5-fluoro-2-[(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 175731739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).