N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane

C21H23ClF4N6O5 — CID 154642149

IUPACN-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane
SMILESCC.CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3c(Cl)ccc(=O)n3C)cc2F)c1=O
InChIInChI=1S/C19H17ClF4N6O5.C2H6/c1-3-29-12(7-31)27-30(18(29)34)15-11(21)6-9(17(26-15)35-8-19(22,23)24)16(33)25-14-10(20)4-5-13(32)28(14)2;1-2/h4-6,31H,3,7-8H2,1-2H3,(H,25,33);1-2H3
InChIKeyMUYAWUTUVLDJLX-UHFFFAOYSA-N
MW550.90 g/mol
LogP2.65
Rot. Bonds7

About N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane

N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane (PubChem CID 154642149) has the molecular formula C21H23ClF4N6O5 and a molecular weight of 550.90 g/mol. Its IUPAC name is N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane
PubChem CID154642149
Molecular FormulaC21H23ClF4N6O5
Molecular Weight550.90 g/mol
Exact Mass550.14
IUPAC NameN-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane
SMILESCC.CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3c(Cl)ccc(=O)n3C)cc2F)c1=O
InChIInChI=1S/C19H17ClF4N6O5.C2H6/c1-3-29-12(7-31)27-30(18(29)34)15-11(21)6-9(17(26-15)35-8-19(22,23)24)16(33)25-14-10(20)4-5-13(32)28(14)2;1-2/h4-6,31H,3,7-8H2,1-2H3,(H,25,33);1-2H3
InChIKeyMUYAWUTUVLDJLX-UHFFFAOYSA-N
XLogP2.65
TPSA133.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.90
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane?
The IUPAC name of N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane (CID 154642149) is N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane?
The canonical SMILES for N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane is CC.CCn1c(CO)nn(-c2nc(OCC(F)(F)F)c(C(=O)Nc3c(Cl)ccc(=O)n3C)cc2F)c1=O.
What is the InChIKey of N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane?
The InChIKey is MUYAWUTUVLDJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N6O5.C2H6/c1-3-29-12(7-31)27-30(18(29)34)15-11(21)6-9(17(26-15)35-8-19(22,23)24)16(33)25-14-10(20)4-5-13(32)28(14)2;1-2/h4-6,31H,3,7-8H2,1-2H3,(H,25,33);1-2H3.
What are the key properties of N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane?
N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane has a molecular weight of 550.90 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-methyl-6-oxo-2-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 154642149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).