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

C21H16ClF6N5O4 — CID 154642196

IUPACN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OC3CC(F)(F)C3(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H16ClF6N5O4/c1-2-32-14(8-34)31-33(19(32)36)16-12(24)6-9(17(35)29-15-10(22)4-3-5-11(15)23)18(30-16)37-13-7-20(25,26)21(13,27)28/h3-6,13,34H,2,7-8H2,1H3,(H,29,35)
InChIKeyLVMFONOWNHDBJA-UHFFFAOYSA-N
MW551.83 g/mol
LogP3.55
Rot. Bonds7

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

N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide (PubChem CID 154642196) has the molecular formula C21H16ClF6N5O4 and a molecular weight of 551.83 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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide
PubChem CID154642196
Molecular FormulaC21H16ClF6N5O4
Molecular Weight551.83 g/mol
Exact Mass551.08
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide
SMILESCCn1c(CO)nn(-c2nc(OC3CC(F)(F)C3(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C21H16ClF6N5O4/c1-2-32-14(8-34)31-33(19(32)36)16-12(24)6-9(17(35)29-15-10(22)4-3-5-11(15)23)18(30-16)37-13-7-20(25,26)21(13,27)28/h3-6,13,34H,2,7-8H2,1H3,(H,29,35)
InChIKeyLVMFONOWNHDBJA-UHFFFAOYSA-N
XLogP3.55
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide (CID 154642196) is N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide is CCn1c(CO)nn(-c2nc(OC3CC(F)(F)C3(F)F)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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide?
The InChIKey is LVMFONOWNHDBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF6N5O4/c1-2-32-14(8-34)31-33(19(32)36)16-12(24)6-9(17(35)29-15-10(22)4-3-5-11(15)23)18(30-16)37-13-7-20(25,26)21(13,27)28/h3-6,13,34H,2,7-8H2,1H3,(H,29,35).
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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide?
N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide has a molecular weight of 551.83 g/mol, XLogP of 3.55, 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-(2,2,3,3-tetrafluorocyclobutyl)oxypyridine-3-carboxamide is sourced from PubChem (CID 154642196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).