1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide

C25H28F3N7O3 — CID 118622144

IUPAC1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESO=C(CC1CCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)c(=O)c1F
InChIInChI=1S/C25H28F3N7O3/c26-17(14-35-15-21(32-33-35)24(37)30-13-20-18(27)6-3-9-29-20)7-10-34-11-8-19(23(28)25(34)38)31-22(36)12-16-4-1-2-5-16/h3,6,8-9,11,15-17H,1-2,4-5,7,10,12-14H2,(H,30,37)(H,31,36)
InChIKeyIPFNDABFMBGFLS-UHFFFAOYSA-N
MW531.54 g/mol
LogP2.99
Rot. Bonds11

About 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide

1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 118622144) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID118622144
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide
SMILESO=C(CC1CCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)c(=O)c1F
InChIInChI=1S/C25H28F3N7O3/c26-17(14-35-15-21(32-33-35)24(37)30-13-20-18(27)6-3-9-29-20)7-10-34-11-8-19(23(28)25(34)38)31-22(36)12-16-4-1-2-5-16/h3,6,8-9,11,15-17H,1-2,4-5,7,10,12-14H2,(H,30,37)(H,31,36)
InChIKeyIPFNDABFMBGFLS-UHFFFAOYSA-N
XLogP2.99
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-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-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide (CID 118622144) is 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is O=C(CC1CCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3ncccc3F)nn2)c(=O)c1F.
What is the InChIKey of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is IPFNDABFMBGFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c26-17(14-35-15-21(32-33-35)24(37)30-13-20-18(27)6-3-9-29-20)7-10-34-11-8-19(23(28)25(34)38)31-22(36)12-16-4-1-2-5-16/h3,6,8-9,11,15-17H,1-2,4-5,7,10,12-14H2,(H,30,37)(H,31,36).
What are the key properties of 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide?
1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-cyclopentylacetyl)amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[(3-fluoro-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).