N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide

C21H20ClF2N5O5 — CID 154642166

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OC3CCOC3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H20ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8,11,30H,2,6-7,9-10H2,1H3,(H,25,31)
InChIKeyYWSJLGZGYOJINH-UHFFFAOYSA-N
MW495.87 g/mol
LogP2.29
Rot. Bonds7

About N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide (PubChem CID 154642166) has the molecular formula C21H20ClF2N5O5 and a molecular weight of 495.87 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide
PubChem CID154642166
Molecular FormulaC21H20ClF2N5O5
Molecular Weight495.87 g/mol
Exact Mass495.11
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OC3CCOC3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H20ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8,11,30H,2,6-7,9-10H2,1H3,(H,25,31)
InChIKeyYWSJLGZGYOJINH-UHFFFAOYSA-N
XLogP2.29
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.87
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-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 N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide (CID 154642166) is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OC3CCOC3)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide?
The InChIKey is YWSJLGZGYOJINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8,11,30H,2,6-7,9-10H2,1H3,(H,25,31).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide?
N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide has a molecular weight of 495.87 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(oxolan-3-yloxy)pyridine-3-carboxamide is sourced from PubChem (CID 154642166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).