1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide

C25H19FN2O3S — CID 175582854

IUPAC1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cccc(-c2sccc2C=O)c1
InChIInChI=1S/C25H19FN2O3S/c1-16(17-5-4-6-18(13-17)24-20(15-29)11-12-32-24)27-25(31)19-9-10-23(30)28(14-19)22-8-3-2-7-21(22)26/h2-16H,1H3,(H,27,31)
InChIKeyJNMODNVUOUTORT-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.01
Rot. Bonds6

About 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide

1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide (PubChem CID 175582854) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide
PubChem CID175582854
Molecular FormulaC25H19FN2O3S
Molecular Weight446.50 g/mol
Exact Mass446.11
IUPAC Name1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide
SMILESCC(NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cccc(-c2sccc2C=O)c1
InChIInChI=1S/C25H19FN2O3S/c1-16(17-5-4-6-18(13-17)24-20(15-29)11-12-32-24)27-25(31)19-9-10-23(30)28(14-19)22-8-3-2-7-21(22)26/h2-16H,1H3,(H,27,31)
InChIKeyJNMODNVUOUTORT-UHFFFAOYSA-N
XLogP5.01
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-N-[(1R)-1-[3-[4-(methylaminomethyl)thiophen-2-yl]phenyl]ethyl]-6-oxopyridine-3-carboxamide
CID 167473621
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 175582890
methyl 1-(2-fluorophenyl)-6-oxopyridine-3-carboxylate
CID 163348793
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
5-N-[1-[3-(3-fluorophenyl)phenyl]ethyl]-2-N-hydroxythiophene-2,5-dicarboxamide
CID 11689522
N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
N-[1-(3-fluorophenyl)ethyl]-4-iodobenzamide
CID 47098593
N-[1-(3-fluorophenyl)ethyl]-4-sulfanylbenzamide
CID 107025556
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-fluorobenzamide
CID 7944591
N-[1-(3-fluorophenyl)ethyl]-5-iodothiophene-3-carboxamide
CID 78949059

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide (CID 175582854) is 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide is CC(NC(=O)c1ccc(=O)n(-c2ccccc2F)c1)c1cccc(-c2sccc2C=O)c1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide?
The InChIKey is JNMODNVUOUTORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c1-16(17-5-4-6-18(13-17)24-20(15-29)11-12-32-24)27-25(31)19-9-10-23(30)28(14-19)22-8-3-2-7-21(22)26/h2-16H,1H3,(H,27,31).
What are the key properties of 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide?
1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[1-[3-(3-formylthiophen-2-yl)phenyl]ethyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 175582854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).