4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one

C21H21F3N6O4 — CID 166517642

IUPAC4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4ccnn4C)nccc3c2)c1=O
InChIInChI=1S/C21H21F3N6O4/c1-4-29-16(11-31)27-30(20(29)32)14-9-13-5-7-25-19(34-17-6-8-26-28(17)3)18(13)15(10-14)33-12(2)21(22,23)24/h5-10,12,31H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyXNCLWOTZTUBZLE-LBPRGKRZSA-N
MW478.43 g/mol
LogP2.95
Rot. Bonds7

About 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one

4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one (PubChem CID 166517642) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
PubChem CID166517642
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4ccnn4C)nccc3c2)c1=O
InChIInChI=1S/C21H21F3N6O4/c1-4-29-16(11-31)27-30(20(29)32)14-9-13-5-7-25-19(34-17-6-8-26-28(17)3)18(13)15(10-14)33-12(2)21(22,23)24/h5-10,12,31H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyXNCLWOTZTUBZLE-LBPRGKRZSA-N
XLogP2.95
TPSA109.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one (CID 166517642) is 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4ccnn4C)nccc3c2)c1=O.
What is the InChIKey of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
The InChIKey is XNCLWOTZTUBZLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-4-29-16(11-31)27-30(20(29)32)14-9-13-5-7-25-19(34-17-6-8-26-28(17)3)18(13)15(10-14)33-12(2)21(22,23)24/h5-10,12,31H,4,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one?
4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one has a molecular weight of 478.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(hydroxymethyl)-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 166517642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).