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

C32H22F2N10O7 — CID 167013425

IUPAC4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
InChIInChI=1S/C32H22F2N10O7/c33-20-10-18(31(47)48)25(38-29(45)23-2-1-22(40-41-23)17-13-36-37-14-17)9-16(20)5-8-51-27-12-26(19(32(49)50)11-21(27)34)39-30(46)24-3-4-28(43-42-24)44-7-6-35-15-44/h1-4,6-7,9-15H,5,8H2,(H,36,37)(H,38,45)(H,39,46)(H,47,48)(H,49,50)
InChIKeyOIAKKUWCTCCXCL-UHFFFAOYSA-N
MW696.59 g/mol
LogP3.64
Rot. Bonds12

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

4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid (PubChem CID 167013425) has the molecular formula C32H22F2N10O7 and a molecular weight of 696.59 g/mol. Its IUPAC name is 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
PubChem CID167013425
Molecular FormulaC32H22F2N10O7
Molecular Weight696.59 g/mol
Exact Mass696.16
IUPAC Name4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid
SMILESO=C(Nc1cc(CCOc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-c2cn[nH]c2)nn1
InChIInChI=1S/C32H22F2N10O7/c33-20-10-18(31(47)48)25(38-29(45)23-2-1-22(40-41-23)17-13-36-37-14-17)9-16(20)5-8-51-27-12-26(19(32(49)50)11-21(27)34)39-30(46)24-3-4-28(43-42-24)44-7-6-35-15-44/h1-4,6-7,9-15H,5,8H2,(H,36,37)(H,38,45)(H,39,46)(H,47,48)(H,49,50)
InChIKeyOIAKKUWCTCCXCL-UHFFFAOYSA-N
XLogP3.64
TPSA240.09 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.59
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-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-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid (CID 167013425) is 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid is O=C(Nc1cc(CCOc2cc(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-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
The InChIKey is OIAKKUWCTCCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N10O7/c33-20-10-18(31(47)48)25(38-29(45)23-2-1-22(40-41-23)17-13-36-37-14-17)9-16(20)5-8-51-27-12-26(19(32(49)50)11-21(27)34)39-30(46)24-3-4-28(43-42-24)44-7-6-35-15-44/h1-4,6-7,9-15H,5,8H2,(H,36,37)(H,38,45)(H,39,46)(H,47,48)(H,49,50).
What are the key properties of 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid?
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid has a molecular weight of 696.59 g/mol, XLogP of 3.64, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[[6-(1H-pyrazol-4-yl)pyridazine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167013425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).