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

C30H28F3N5O4 — CID 166692315

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

4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 166692315) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166692315
• Molecular Formula: C30H28F3N5O4
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.21
• IUPAC Name: 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(COCc2ccccc2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cnccc4C)nccc3c2)c1=O
• InChI: InChI=1S/C30H28F3N5O4/c1-4-37-26(18-40-17-21-8-6-5-7-9-21)36-38(29(37)39)23-14-22-11-13-35-28(42-25-16-34-12-10-19(25)2)27(22)24(15-23)41-20(3)30(31,32)33/h5-16,20H,4,17-18H2,1-3H3/t20-/m0/s1
• InChIKey: AWZLHVZCKWCRMZ-FQEVSTJZSA-N
• XLogP: 6.14
• TPSA: 93.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 166692315) is 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is CCn1c(COCc2ccccc2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4cnccc4C)nccc3c2)c1=O.

What is the InChIKey of 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

The InChIKey is AWZLHVZCKWCRMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-4-37-26(18-40-17-21-8-6-5-7-9-21)36-38(29(37)39)23-14-22-11-13-35-28(42-25-16-34-12-10-19(25)2)27(22)24(15-23)41-20(3)30(31,32)33/h5-16,20H,4,17-18H2,1-3H3/t20-/m0/s1.

What are the key properties of 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one?

4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 579.58 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[1-[(4-methyl-3-pyridinyl)oxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166692315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).