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

C33H24F2N10O6 — CID 167013251

IUPAC4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
InChIInChI=1S/C33H24F2N10O6/c34-22-12-20(32(48)49)27(39-30(46)25-5-4-24(41-42-25)19-14-37-38-15-19)10-17(22)2-1-3-18-11-28(21(33(50)51)13-23(18)35)40-31(47)26-6-7-29(44-43-26)45-9-8-36-16-45/h4-16H,1-3H2,(H,37,38)(H,39,46)(H,40,47)(H,48,49)(H,50,51)
InChIKeyOZSNDHJNHHODCP-UHFFFAOYSA-N
MW694.62 g/mol
LogP4.20
Rot. Bonds12

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

4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 167013251) has the molecular formula C33H24F2N10O6 and a molecular weight of 694.62 g/mol. Its IUPAC name is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID167013251
Molecular FormulaC33H24F2N10O6
Molecular Weight694.62 g/mol
Exact Mass694.18
IUPAC Name4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
InChIInChI=1S/C33H24F2N10O6/c34-22-12-20(32(48)49)27(39-30(46)25-5-4-24(41-42-25)19-14-37-38-15-19)10-17(22)2-1-3-18-11-28(21(33(50)51)13-23(18)35)40-31(47)26-6-7-29(44-43-26)45-9-8-36-16-45/h4-16H,1-3H2,(H,37,38)(H,39,46)(H,40,47)(H,48,49)(H,50,51)
InChIKeyOZSNDHJNHHODCP-UHFFFAOYSA-N
XLogP4.20
TPSA230.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.62
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-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-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 167013251) is 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid is O=C(Nc1cc(CCCc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1.
What is the InChIKey of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is OZSNDHJNHHODCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F2N10O6/c34-22-12-20(32(48)49)27(39-30(46)25-5-4-24(41-42-25)19-14-37-38-15-19)10-17(22)2-1-3-18-11-28(21(33(50)51)13-23(18)35)40-31(47)26-6-7-29(44-43-26)45-9-8-36-16-45/h4-16H,1-3H2,(H,37,38)(H,39,46)(H,40,47)(H,48,49)(H,50,51).
What are the key properties of 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 694.62 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167013251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).