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

C28H27F3N6O4 — CID 166692404

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

4-ethyl-2-[1-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 166692404) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 4-ethyl-2-[1-(2-methylpyrazol-3-yl)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-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166692404
• Molecular Formula: C28H27F3N6O4
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.20
• IUPAC Name: 4-ethyl-2-[1-(2-methylpyrazol-3-yl)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(Oc4ccnn4C)nccc3c2)c1=O
• InChI: InChI=1S/C28H27F3N6O4/c1-4-36-23(17-39-16-19-8-6-5-7-9-19)34-37(27(36)38)21-14-20-10-12-32-26(41-24-11-13-33-35(24)3)25(20)22(15-21)40-18(2)28(29,30)31/h5-15,18H,4,16-17H2,1-3H3/t18-/m0/s1
• InChIKey: KQDLMZHDEVJORQ-SFHVURJKSA-N
• XLogP: 5.17
• TPSA: 98.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[1-(2-methylpyrazol-3-yl)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-(2-methylpyrazol-3-yl)oxy-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one (CID 166692404) is 4-ethyl-2-[1-(2-methylpyrazol-3-yl)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-(2-methylpyrazol-3-yl)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-(2-methylpyrazol-3-yl)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(Oc4ccnn4C)nccc3c2)c1=O.

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

The InChIKey is KQDLMZHDEVJORQ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-4-36-23(17-39-16-19-8-6-5-7-9-19)34-37(27(36)38)21-14-20-10-12-32-26(41-24-11-13-33-35(24)3)25(20)22(15-21)40-18(2)28(29,30)31/h5-15,18H,4,16-17H2,1-3H3/t18-/m0/s1.

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

4-ethyl-2-[1-(2-methylpyrazol-3-yl)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 568.56 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[1-(2-methylpyrazol-3-yl)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 166692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).