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

C15H9ClFN5O3 — CID 139444372

IUPAC4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C15H9ClFN5O3/c16-9-6-12(8(15(24)25)5-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)
InChIKeyRERRKCOQPDIRSI-UHFFFAOYSA-N
MW361.72 g/mol
LogP2.41
Rot. Bonds4

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

4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (PubChem CID 139444372) has the molecular formula C15H9ClFN5O3 and a molecular weight of 361.72 g/mol. Its IUPAC name is 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
PubChem CID139444372
Molecular FormulaC15H9ClFN5O3
Molecular Weight361.72 g/mol
Exact Mass361.04
IUPAC Name4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C15H9ClFN5O3/c16-9-6-12(8(15(24)25)5-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25)
InChIKeyRERRKCOQPDIRSI-UHFFFAOYSA-N
XLogP2.41
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.72
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid (CID 139444372) is 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(Cl)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
The InChIKey is RERRKCOQPDIRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFN5O3/c16-9-6-12(8(15(24)25)5-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-7H,(H,19,23)(H,24,25).
What are the key properties of 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid?
4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid has a molecular weight of 361.72 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 139444372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).