6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid

C26H27FN2O3 — CID 69314181

IUPAC6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(N)c(/C=C/CCOCc2ccccc2)c(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C26H27FN2O3/c1-17(2)24-23(26(30)31)22(19-11-13-20(27)14-12-19)21(25(28)29-24)10-6-7-15-32-16-18-8-4-3-5-9-18/h3-6,8-14,17H,7,15-16H2,1-2H3,(H2,28,29)(H,30,31)/b10-6+
InChIKeyWEFQFSCRRHYIIG-UXBLZVDNSA-N
MW434.51 g/mol
LogP5.91
Rot. Bonds9

About 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid

6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid (PubChem CID 69314181) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid
PubChem CID69314181
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid
SMILESCC(C)c1nc(N)c(/C=C/CCOCc2ccccc2)c(-c2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C26H27FN2O3/c1-17(2)24-23(26(30)31)22(19-11-13-20(27)14-12-19)21(25(28)29-24)10-6-7-15-32-16-18-8-4-3-5-9-18/h3-6,8-14,17H,7,15-16H2,1-2H3,(H2,28,29)(H,30,31)/b10-6+
InChIKeyWEFQFSCRRHYIIG-UXBLZVDNSA-N
XLogP5.91
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
CID 67735688
2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880407
ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate
CID 22005235
6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid
CID 58992756
benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate
CID 89099571
1-fluoro-4-[(E)-3-phenylmethoxyprop-1-enyl]benzene
CID 11579619
(E)-6-phenylmethoxy-N,N-di(propan-2-yl)hex-3-enamide
CID 134838858
2-(2-hydroxy-6-phenylmethoxyphenyl)-3-(4-phenylmethoxybut-1-enyl)benzene-1,4-diol
CID 142703348
methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate
CID 131854388
[4-(4-fluorophenyl)-2-methyl-5-[(E)-pent-1-enyl]-6-propan-2-yl-3-pyridinyl]methanol
CID 22004996
5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 162798444
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid?
The IUPAC name of 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid (CID 69314181) is 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid is CC(C)c1nc(N)c(/C=C/CCOCc2ccccc2)c(-c2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid?
The InChIKey is WEFQFSCRRHYIIG-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-17(2)24-23(26(30)31)22(19-11-13-20(27)14-12-19)21(25(28)29-24)10-6-7-15-32-16-18-8-4-3-5-9-18/h3-6,8-14,17H,7,15-16H2,1-2H3,(H2,28,29)(H,30,31)/b10-6+.
What are the key properties of 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid?
6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid has a molecular weight of 434.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-fluorophenyl)-5-[(E)-4-phenylmethoxybut-1-enyl]-2-propan-2-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 69314181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).