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

C20H20ClF2N5O4 — CID 154642269

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-propan-2-yloxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C20H20ClF2N5O4/c1-4-27-15(9-29)26-28(20(27)31)17-14(23)8-11(19(25-17)32-10(2)3)18(30)24-16-12(21)6-5-7-13(16)22/h5-8,10,29H,4,9H2,1-3H3,(H,24,30)
InChIKeyLYICQAQSHOIWPK-UHFFFAOYSA-N
MW467.86 g/mol
LogP2.91
Rot. Bonds7

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

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-propan-2-yloxypyridine-3-carboxamide (PubChem CID 154642269) has the molecular formula C20H20ClF2N5O4 and a molecular weight of 467.86 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-propan-2-yloxypyridine-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-propan-2-yloxypyridine-3-carboxamide
PubChem CID154642269
Molecular FormulaC20H20ClF2N5O4
Molecular Weight467.86 g/mol
Exact Mass467.12
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-propan-2-yloxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C20H20ClF2N5O4/c1-4-27-15(9-29)26-28(20(27)31)17-14(23)8-11(19(25-17)32-10(2)3)18(30)24-16-12(21)6-5-7-13(16)22/h5-8,10,29H,4,9H2,1-3H3,(H,24,30)
InChIKeyLYICQAQSHOIWPK-UHFFFAOYSA-N
XLogP2.91
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-propan-2-yloxypyridine-3-carboxamide with MolForge

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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-propan-2-yloxypyridine-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-propan-2-yloxypyridine-3-carboxamide (CID 154642269) is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-propan-2-yloxypyridine-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-propan-2-yloxypyridine-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-propan-2-yloxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OC(C)C)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-propan-2-yloxypyridine-3-carboxamide?
The InChIKey is LYICQAQSHOIWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O4/c1-4-27-15(9-29)26-28(20(27)31)17-14(23)8-11(19(25-17)32-10(2)3)18(30)24-16-12(21)6-5-7-13(16)22/h5-8,10,29H,4,9H2,1-3H3,(H,24,30).
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-propan-2-yloxypyridine-3-carboxamide?
N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-propan-2-yloxypyridine-3-carboxamide has a molecular weight of 467.86 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-propan-2-yloxypyridine-3-carboxamide is sourced from PubChem (CID 154642269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).