3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid

C28H23FN4O4 — CID 10211064

IUPAC3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1cccc(Oc2ccc(CNc3nc4ccccc4[nH]3)cc2)[n+]1[O-]
InChIInChI=1S/C28H23FN4O4/c29-20-12-10-19(11-13-20)22(16-27(34)35)25-6-3-7-26(33(25)36)37-21-14-8-18(9-15-21)17-30-28-31-23-4-1-2-5-24(23)32-28/h1-15,22H,16-17H2,(H,34,35)(H2,30,31,32)
InChIKeyVGQRTPAVGWRVET-UHFFFAOYSA-N
MW498.51 g/mol
LogP5.35
Rot. Bonds9

About 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid

3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid (PubChem CID 10211064) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid
PubChem CID10211064
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1cccc(Oc2ccc(CNc3nc4ccccc4[nH]3)cc2)[n+]1[O-]
InChIInChI=1S/C28H23FN4O4/c29-20-12-10-19(11-13-20)22(16-27(34)35)25-6-3-7-26(33(25)36)37-21-14-8-18(9-15-21)17-30-28-31-23-4-1-2-5-24(23)32-28/h1-15,22H,16-17H2,(H,34,35)(H2,30,31,32)
InChIKeyVGQRTPAVGWRVET-UHFFFAOYSA-N
XLogP5.35
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-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-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid (CID 10211064) is 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(c1ccc(F)cc1)c1cccc(Oc2ccc(CNc3nc4ccccc4[nH]3)cc2)[n+]1[O-].
What is the InChIKey of 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is VGQRTPAVGWRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c29-20-12-10-19(11-13-20)22(16-27(34)35)25-6-3-7-26(33(25)36)37-21-14-8-18(9-15-21)17-30-28-31-23-4-1-2-5-24(23)32-28/h1-15,22H,16-17H2,(H,34,35)(H2,30,31,32).
What are the key properties of 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid?
3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 498.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(1H-benzimidazol-2-ylamino)methyl]phenoxy]-1-oxidopyridin-1-ium-2-yl]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 10211064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).