3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid

C16H12FN3O2 — CID 118978640

IUPAC3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
SMILESCc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H12FN3O2/c1-10-6-12(20-5-4-18-9-20)8-19-15(10)13-3-2-11(16(21)22)7-14(13)17/h2-9H,1H3,(H,21,22)
InChIKeyVNDLBXOCTBMFAS-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.08
Rot. Bonds3

About 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid

3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid (PubChem CID 118978640) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
PubChem CID118978640
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Name3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid
SMILESCc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H12FN3O2/c1-10-6-12(20-5-4-18-9-20)8-19-15(10)13-3-2-11(16(21)22)7-14(13)17/h2-9H,1H3,(H,21,22)
InChIKeyVNDLBXOCTBMFAS-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid (CID 118978640) is 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid is Cc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid?
The InChIKey is VNDLBXOCTBMFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-10-6-12(20-5-4-18-9-20)8-19-15(10)13-3-2-11(16(21)22)7-14(13)17/h2-9H,1H3,(H,21,22).
What are the key properties of 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid?
3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid has a molecular weight of 297.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-imidazol-1-yl-3-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 118978640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).