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

C29H21FN12O6 — CID 162752123

IUPAC5-[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
SMILESO=C(Nc1cc(CCCc2cnc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H21FN12O6/c30-18-12-17(28(45)46)21(33-26(43)19-4-6-23(36-35-19)41-9-8-31-14-41)11-16(18)3-1-2-15-10-22(25(29(47)48)32-13-15)34-27(44)20-5-7-24-37-39-40-42(24)38-20/h4-14H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyZTUXEVKBUCKKGI-UHFFFAOYSA-N
MW652.56 g/mol
LogP2.11
Rot. Bonds11

About 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

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 (PubChem CID 162752123) has the molecular formula C29H21FN12O6 and a molecular weight of 652.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID162752123
Molecular FormulaC29H21FN12O6
Molecular Weight652.56 g/mol
Exact Mass652.17
IUPAC Name5-[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
SMILESO=C(Nc1cc(CCCc2cnc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C29H21FN12O6/c30-18-12-17(28(45)46)21(33-26(43)19-4-6-23(36-35-19)41-9-8-31-14-41)11-16(18)3-1-2-15-10-22(25(29(47)48)32-13-15)34-27(44)20-5-7-24-37-39-40-42(24)38-20/h4-14H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48)
InChIKeyZTUXEVKBUCKKGI-UHFFFAOYSA-N
XLogP2.11
TPSA245.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

SR-717 free acid
CID 139434659
4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
1-Methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
CID 164866578
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
US10087188, Example 29
CID 121455807
2-[bis(2-fluorophenyl)(hydroxy)methyl]-1-ethyl-N-(1-ethyl-1H-pyrazol-4-yl)-5-fluoro-1H-imidazo[4,5-b]pyridine-6-carboxamide
CID 156855118
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cc(CCCc2cnc(C(=O)O)c(NC(=O)c3ccc4nnnn4n3)c2)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 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?
The InChIKey is ZTUXEVKBUCKKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN12O6/c30-18-12-17(28(45)46)21(33-26(43)19-4-6-23(36-35-19)41-9-8-31-14-41)11-16(18)3-1-2-15-10-22(25(29(47)48)32-13-15)34-27(44)20-5-7-24-37-39-40-42(24)38-20/h4-14H,1-3H2,(H,33,43)(H,34,44)(H,45,46)(H,47,48).
What are the key properties of 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?
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 has a molecular weight of 652.56 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162752123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).