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

C20H19F7N6O4 — CID 165077609

IUPAC4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C20H19F7N6O4/c1-4-32-14(7-34)31-33(18(32)36)16-12(21)5-11(17(28-16)37-9(3)19(22,23)24)13(35)6-10-8(2)29-30-15(10)20(25,26)27/h5,9,34H,4,6-7H2,1-3H3,(H,29,30)/t9-/m0/s1
InChIKeyUOSRGQDSZSDDKD-VIFPVBQESA-N
MW540.40 g/mol
LogP2.89
Rot. Bonds8

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

4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165077609) has the molecular formula C20H19F7N6O4 and a molecular weight of 540.40 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165077609
Molecular FormulaC20H19F7N6O4
Molecular Weight540.40 g/mol
Exact Mass540.14
IUPAC Name4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3c(C(F)(F)F)n[nH]c3C)cc2F)c1=O
InChIInChI=1S/C20H19F7N6O4/c1-4-32-14(7-34)31-33(18(32)36)16-12(21)5-11(17(28-16)37-9(3)19(22,23)24)13(35)6-10-8(2)29-30-15(10)20(25,26)27/h5,9,34H,4,6-7H2,1-3H3,(H,29,30)/t9-/m0/s1
InChIKeyUOSRGQDSZSDDKD-VIFPVBQESA-N
XLogP2.89
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165077609) is 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-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(C(F)(F)F)n[nH]c3C)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is UOSRGQDSZSDDKD-VIFPVBQESA-N. The full InChI is InChI=1S/C20H19F7N6O4/c1-4-32-14(7-34)31-33(18(32)36)16-12(21)5-11(17(28-16)37-9(3)19(22,23)24)13(35)6-10-8(2)29-30-15(10)20(25,26)27/h5,9,34H,4,6-7H2,1-3H3,(H,29,30)/t9-/m0/s1.
What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 540.40 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-fluoro-5-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165077609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).