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

C24H21ClF4N4O5 — CID 164616219

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

2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164616219) has the molecular formula C24H21ClF4N4O5 and a molecular weight of 556.90 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-5-(hydroxymethyl)-1,2,4-triazol-3-one.

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-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 164616219
• Molecular Formula: C24H21ClF4N4O5
• Molecular Weight: 556.90 g/mol
• Exact Mass: 556.11
• IUPAC Name: 2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OC)c4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C24H21ClF4N4O5/c1-4-32-18(11-34)31-33(23(32)35)14-9-13-7-8-30-22(19(13)17(10-14)37-12(2)24(27,28)29)38-21-15(26)5-6-16(36-3)20(21)25/h5-10,12,34H,4,11H2,1-3H3/t12-/m0/s1
• InChIKey: OXGJMPFCJVCOPC-LBPRGKRZSA-N
• XLogP: 5.02
• TPSA: 100.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-5-(hydroxymethyl)-1,2,4-triazol-3-one?

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-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164616219) is 2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

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-5-(hydroxymethyl)-1,2,4-triazol-3-one?

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-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OC)c4Cl)nccc3c2)c1=O.

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-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is OXGJMPFCJVCOPC-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H21ClF4N4O5/c1-4-32-18(11-34)31-33(23(32)35)14-9-13-7-8-30-22(19(13)17(10-14)37-12(2)24(27,28)29)38-21-15(26)5-6-16(36-3)20(21)25/h5-10,12,34H,4,11H2,1-3H3/t12-/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-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[1-(2-chloro-6-fluoro-3-methoxyphenoxy)-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 556.90 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164616219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).