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

C33H25F2N11O6 — CID 167013602

IUPAC4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCN(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C33H25F2N11O6/c1-44(14-18-10-26(20(32(49)50)12-22(18)34)38-30(47)24-2-4-28(42-40-24)45-8-6-36-16-45)15-19-11-27(21(33(51)52)13-23(19)35)39-31(48)25-3-5-29(43-41-25)46-9-7-37-17-46/h2-13,16-17H,14-15H2,1H3,(H,38,47)(H,39,48)(H,49,50)(H,51,52)
InChIKeyGVOBWRKUYPCDAB-UHFFFAOYSA-N
MW709.63 g/mol
LogP3.45
Rot. Bonds12

About 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-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]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 167013602) has the molecular formula C33H25F2N11O6 and a molecular weight of 709.63 g/mol. Its IUPAC name is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-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]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID167013602
Molecular FormulaC33H25F2N11O6
Molecular Weight709.63 g/mol
Exact Mass709.20
IUPAC Name4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESCN(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F
InChIInChI=1S/C33H25F2N11O6/c1-44(14-18-10-26(20(32(49)50)12-22(18)34)38-30(47)24-2-4-28(42-40-24)45-8-6-36-16-45)15-19-11-27(21(33(51)52)13-23(19)35)39-31(48)25-3-5-29(43-41-25)46-9-7-37-17-46/h2-13,16-17H,14-15H2,1H3,(H,38,47)(H,39,48)(H,49,50)(H,51,52)
InChIKeyGVOBWRKUYPCDAB-UHFFFAOYSA-N
XLogP3.45
TPSA223.24 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.63
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

SR-717 free acid
CID 139434659
1-Methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
CID 164866578
US10683279, Example 33a
CID 135376041
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 162752047
5-Fluoro-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752048
5-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-3-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)pyridine-2-carboxylic acid
CID 162752123
5-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 162752156
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-Fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 162752337
4-[[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]methylsulfanylmethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752373
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-methoxy-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752383
5-Fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-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]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 167013602) is 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-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]methyl-methylamino]methyl]-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]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is CN(Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F)Cc1cc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)cc1F.
What is the InChIKey of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is GVOBWRKUYPCDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N11O6/c1-44(14-18-10-26(20(32(49)50)12-22(18)34)38-30(47)24-2-4-28(42-40-24)45-8-6-36-16-45)15-19-11-27(21(33(51)52)13-23(19)35)39-31(48)25-3-5-29(43-41-25)46-9-7-37-17-46/h2-13,16-17H,14-15H2,1H3,(H,38,47)(H,39,48)(H,49,50)(H,51,52).
What are the key properties of 4-[[[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl-methylamino]methyl]-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]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 709.63 g/mol, XLogP of 3.45, 12 rotatable bonds, 4 hydrogen bond donors, and 13 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]methyl-methylamino]methyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 167013602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).