2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid

C16H10F3N5O3 — CID 139444181

IUPAC2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H10F3N5O3/c17-16(18,19)9-1-2-11(10(7-9)15(26)27)21-14(25)12-3-4-13(23-22-12)24-6-5-20-8-24/h1-8H,(H,21,25)(H,26,27)
InChIKeyKAXQRPDYODURPO-UHFFFAOYSA-N
MW377.28 g/mol
LogP2.63
Rot. Bonds4

About 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid

2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 139444181) has the molecular formula C16H10F3N5O3 and a molecular weight of 377.28 g/mol. Its IUPAC name is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID139444181
Molecular FormulaC16H10F3N5O3
Molecular Weight377.28 g/mol
Exact Mass377.07
IUPAC Name2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C16H10F3N5O3/c17-16(18,19)9-1-2-11(10(7-9)15(26)27)21-14(25)12-3-4-13(23-22-12)24-6-5-20-8-24/h1-8H,(H,21,25)(H,26,27)
InChIKeyKAXQRPDYODURPO-UHFFFAOYSA-N
XLogP2.63
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 156578791
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013439
lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 159498123
N-(4-bromo-2-fluorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 71791741
N-(3,5-dimethylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114061
methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578854
4-[2-[4-carboxy-2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013378
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 167013362
N-(3-fluoro-4-methylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114084
6-imidazol-1-yl-N-pyridin-3-ylpyridazine-3-carboxamide
CID 121114046
N-(4-acetylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114037

Frequently Asked Questions

What is the IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid (CID 139444181) is 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid is O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is KAXQRPDYODURPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O3/c17-16(18,19)9-1-2-11(10(7-9)15(26)27)21-14(25)12-3-4-13(23-22-12)24-6-5-20-8-24/h1-8H,(H,21,25)(H,26,27).
What are the key properties of 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 377.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 139444181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).