2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C19H16ClF7N6O4 — CID 165002929

IUPAC2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(Cl)n[nH]c3C(F)(F)F)cc2F)c1=O
InChIInChI=1S/C19H16ClF7N6O4/c1-3-32-12(6-34)31-33(17(32)36)15-10(21)4-8(16(28-15)37-7(2)18(22,23)24)11(35)5-9-13(19(25,26)27)29-30-14(9)20/h4,7,34H,3,5-6H2,1-2H3,(H,29,30)/t7-/m0/s1
InChIKeyINGIDZYAARXNBL-ZETCQYMHSA-N
MW560.81 g/mol
LogP3.23
Rot. Bonds8

About 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165002929) has the molecular formula C19H16ClF7N6O4 and a molecular weight of 560.81 g/mol. Its IUPAC name is 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165002929
Molecular FormulaC19H16ClF7N6O4
Molecular Weight560.81 g/mol
Exact Mass560.08
IUPAC Name2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(Cl)n[nH]c3C(F)(F)F)cc2F)c1=O
InChIInChI=1S/C19H16ClF7N6O4/c1-3-32-12(6-34)31-33(17(32)36)15-10(21)4-8(16(28-15)37-7(2)18(22,23)24)11(35)5-9-13(19(25,26)27)29-30-14(9)20/h4,7,34H,3,5-6H2,1-2H3,(H,29,30)/t7-/m0/s1
InChIKeyINGIDZYAARXNBL-ZETCQYMHSA-N
XLogP3.23
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.81
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one 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 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165002929) is 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(Cl)n[nH]c3C(F)(F)F)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is INGIDZYAARXNBL-ZETCQYMHSA-N. The full InChI is InChI=1S/C19H16ClF7N6O4/c1-3-32-12(6-34)31-33(17(32)36)15-10(21)4-8(16(28-15)37-7(2)18(22,23)24)11(35)5-9-13(19(25,26)27)29-30-14(9)20/h4,7,34H,3,5-6H2,1-2H3,(H,29,30)/t7-/m0/s1.
What are the key properties of 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 560.81 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-chloro-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165002929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).