3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid

C23H19F2N5O3 — CID 154685890

IUPAC3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
SMILESCn1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2F)[nH]1
InChIInChI=1S/C23H19F2N5O3/c1-30-12-27-20(14-4-6-15(24)7-5-14)21(30)22-26-11-18(28-22)23(33)29-17-8-2-13(10-16(17)25)3-9-19(31)32/h2,4-8,10-12H,3,9H2,1H3,(H,26,28)(H,29,33)(H,31,32)
InChIKeyODJWTCHCQSNNFR-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.02
Rot. Bonds7

About 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid

3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid (PubChem CID 154685890) has the molecular formula C23H19F2N5O3 and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
PubChem CID154685890
Molecular FormulaC23H19F2N5O3
Molecular Weight451.43 g/mol
Exact Mass451.15
IUPAC Name3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid
SMILESCn1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2F)[nH]1
InChIInChI=1S/C23H19F2N5O3/c1-30-12-27-20(14-4-6-15(24)7-5-14)21(30)22-26-11-18(28-22)23(33)29-17-8-2-13(10-16(17)25)3-9-19(31)32/h2,4-8,10-12H,3,9H2,1H3,(H,26,28)(H,29,33)(H,31,32)
InChIKeyODJWTCHCQSNNFR-UHFFFAOYSA-N
XLogP4.02
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid (CID 154685890) is 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid is Cn1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2F)[nH]1.
What is the InChIKey of 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is ODJWTCHCQSNNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O3/c1-30-12-27-20(14-4-6-15(24)7-5-14)21(30)22-26-11-18(28-22)23(33)29-17-8-2-13(10-16(17)25)3-9-19(31)32/h2,4-8,10-12H,3,9H2,1H3,(H,26,28)(H,29,33)(H,31,32).
What are the key properties of 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid?
3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 451.43 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 154685890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).