[2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol

C24H23ClF4N4O4 — CID 172687115

About [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol

[2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol (PubChem CID 172687115) has the molecular formula C24H23ClF4N4O4 and a molecular weight of 542.92 g/mol. Its IUPAC name is [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
• PubChem CID: 172687115
• Molecular Formula: C24H23ClF4N4O4
• Molecular Weight: 542.92 g/mol
• Exact Mass: 542.13
• IUPAC Name: [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol
• SMILES: CCN1CN(c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OC)c4Cl)nccc3c2)N=C1CO
• InChI: InChI=1S/C24H23ClF4N4O4/c1-4-32-12-33(31-19(32)11-34)15-9-14-7-8-30-23(20(14)18(10-15)36-13(2)24(27,28)29)37-22-16(26)5-6-17(35-3)21(22)25/h5-10,13,34H,4,11-12H2,1-3H3/t13-/m0/s1
• InChIKey: BELZNHIZZSETRR-ZDUSSCGKSA-N
• XLogP: 5.56
• TPSA: 79.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.92
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

The IUPAC name of [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol (CID 172687115) is [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol.

What is the SMILES notation for [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

The canonical SMILES for [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol is CCN1CN(c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OC)c4Cl)nccc3c2)N=C1CO.

What is the InChIKey of [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

The InChIKey is BELZNHIZZSETRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23ClF4N4O4/c1-4-32-12-33(31-19(32)11-34)15-9-14-7-8-30-23(20(14)18(10-15)36-13(2)24(27,28)29)37-22-16(26)5-6-17(35-3)21(22)25/h5-10,13,34H,4,11-12H2,1-3H3/t13-/m0/s1.

What are the key properties of [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol?

[2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol has a molecular weight of 542.92 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-3H-1,2,4-triazol-5-yl]methanol is sourced from PubChem (CID 172687115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).