1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide

C22H25FN6O3 — CID 166883805

IUPAC1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCC(CCc1c(N(C)C=O)ccc(=O)n1C)NC(=O)c1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C22H25FN6O3/c1-15(8-9-19-18(27(2)14-30)10-11-20(31)28(19)3)25-22(32)21-24-13-29(26-21)12-16-6-4-5-7-17(16)23/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,25,32)
InChIKeyFXWIIXCRZIEDNN-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.51
Rot. Bonds9

About 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide

1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 166883805) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide
PubChem CID166883805
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide
SMILESCC(CCc1c(N(C)C=O)ccc(=O)n1C)NC(=O)c1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C22H25FN6O3/c1-15(8-9-19-18(27(2)14-30)10-11-20(31)28(19)3)25-22(32)21-24-13-29(26-21)12-16-6-4-5-7-17(16)23/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,25,32)
InChIKeyFXWIIXCRZIEDNN-UHFFFAOYSA-N
XLogP1.51
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide 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 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide (CID 166883805) is 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide is CC(CCc1c(N(C)C=O)ccc(=O)n1C)NC(=O)c1ncn(Cc2ccccc2F)n1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FXWIIXCRZIEDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-15(8-9-19-18(27(2)14-30)10-11-20(31)28(19)3)25-22(32)21-24-13-29(26-21)12-16-6-4-5-7-17(16)23/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,25,32).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[4-[3-[formyl(methyl)amino]-1-methyl-6-oxo-2-pyridinyl]butan-2-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166883805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).