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

C32H22F2N10O8S — CID 167013219

IUPAC4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CS(=O)(=O)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22F2N10O8S/c33-21-11-19(31(47)48)25(37-29(45)23-1-3-27(41-39-23)43-7-5-35-15-43)9-17(21)13-53(51,52)14-18-10-26(20(32(49)50)12-22(18)34)38-30(46)24-2-4-28(42-40-24)44-8-6-36-16-44/h1-12,15-16H,13-14H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyLCRDQHHDVKDAAG-UHFFFAOYSA-N
MW744.65 g/mol
LogP2.93
Rot. Bonds12

About 4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013219) has the molecular formula C32H22F2N10O8S and a molecular weight of 744.65 g/mol. Its IUPAC name is 4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013219
Molecular FormulaC32H22F2N10O8S
Molecular Weight744.65 g/mol
Exact Mass744.13
IUPAC Name4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(CS(=O)(=O)Cc2cc(NC(=O)c3ccc(-n4ccnc4)nn3)c(C(=O)O)cc2F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C32H22F2N10O8S/c33-21-11-19(31(47)48)25(37-29(45)23-1-3-27(41-39-23)43-7-5-35-15-43)9-17(21)13-53(51,52)14-18-10-26(20(32(49)50)12-22(18)34)38-30(46)24-2-4-28(42-40-24)44-8-6-36-16-44/h1-12,15-16H,13-14H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50)
InChIKeyLCRDQHHDVKDAAG-UHFFFAOYSA-N
XLogP2.93
TPSA254.14 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.65
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013219) is 4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-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]methylsulfonylmethyl]-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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(CS(=O)(=O)Cc2cc(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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is LCRDQHHDVKDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N10O8S/c33-21-11-19(31(47)48)25(37-29(45)23-1-3-27(41-39-23)43-7-5-35-15-43)9-17(21)13-53(51,52)14-18-10-26(20(32(49)50)12-22(18)34)38-30(46)24-2-4-28(42-40-24)44-8-6-36-16-44/h1-12,15-16H,13-14H2,(H,37,45)(H,38,46)(H,47,48)(H,49,50).
What are the key properties of 4-[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methylsulfonylmethyl]-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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 744.65 g/mol, XLogP of 2.93, 12 rotatable bonds, 4 hydrogen bond donors, and 14 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]methylsulfonylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).