3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid

C26H25F2N5O3 — CID 155068998

IUPAC3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid
SMILESCC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2F)[nH]1
InChIInChI=1S/C26H25F2N5O3/c1-26(2,3)33-14-30-22(16-6-8-17(27)9-7-16)23(33)24-29-13-20(31-24)25(36)32-19-10-4-15(12-18(19)28)5-11-21(34)35/h4,6-10,12-14H,5,11H2,1-3H3,(H,29,31)(H,32,36)(H,34,35)
InChIKeyZFQJSOAHCUDFPP-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.24
Rot. Bonds7

About 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid

3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid (PubChem CID 155068998) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid
PubChem CID155068998
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid
SMILESCC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2F)[nH]1
InChIInChI=1S/C26H25F2N5O3/c1-26(2,3)33-14-30-22(16-6-8-17(27)9-7-16)23(33)24-29-13-20(31-24)25(36)32-19-10-4-15(12-18(19)28)5-11-21(34)35/h4,6-10,12-14H,5,11H2,1-3H3,(H,29,31)(H,32,36)(H,34,35)
InChIKeyZFQJSOAHCUDFPP-UHFFFAOYSA-N
XLogP5.24
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]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-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid (CID 155068998) is 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid is CC(C)(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(CCC(=O)O)cc2F)[nH]1.
What is the InChIKey of 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid?
The InChIKey is ZFQJSOAHCUDFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-26(2,3)33-14-30-22(16-6-8-17(27)9-7-16)23(33)24-29-13-20(31-24)25(36)32-19-10-4-15(12-18(19)28)5-11-21(34)35/h4,6-10,12-14H,5,11H2,1-3H3,(H,29,31)(H,32,36)(H,34,35).
What are the key properties of 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid?
3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid has a molecular weight of 493.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-tert-butyl-5-(4-fluorophenyl)imidazol-4-yl]-1H-imidazole-5-carbonyl]amino]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 155068998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).