4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

C16H12FN5O4 — CID 156578791

IUPAC4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F
InChIInChI=1S/C16H12FN5O4/c1-26-13-6-9(16(24)25)12(7-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22/h2-8H,1H3,(H,19,23)(H,24,25)
InChIKeyZFUDWZZSFSZGEH-UHFFFAOYSA-N
MW357.30 g/mol
LogP1.76
Rot. Bonds5

About 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid

4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 156578791) has the molecular formula C16H12FN5O4 and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID156578791
Molecular FormulaC16H12FN5O4
Molecular Weight357.30 g/mol
Exact Mass357.09
IUPAC Name4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F
InChIInChI=1S/C16H12FN5O4/c1-26-13-6-9(16(24)25)12(7-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22/h2-8H,1H3,(H,19,23)(H,24,25)
InChIKeyZFUDWZZSFSZGEH-UHFFFAOYSA-N
XLogP1.76
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
CID 139434633
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
5-[2-[4-carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013244
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
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
N-(3-chloro-4-methoxyphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114186
lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 139434655
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
CID 139444181
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
5-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-2-[(1-diazenyl-6-iminopyridazine-3-carbonyl)amino]-4-methoxybenzoic acid
CID 167013407
4-[2-[4-carboxy-5-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)-2-methoxyphenoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752185

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid (CID 156578791) is 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(NC(=O)c2ccc(-n3ccnc3)nn2)cc1F.
What is the InChIKey of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is ZFUDWZZSFSZGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O4/c1-26-13-6-9(16(24)25)12(7-10(13)17)19-15(23)11-2-3-14(21-20-11)22-5-4-18-8-22/h2-8H,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid?
4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 357.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 156578791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).