2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C25H24ClF4N5O4 — CID 166704175

About 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166704175) has the molecular formula C25H24ClF4N5O4 and a molecular weight of 569.94 g/mol. Its IUPAC name is 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166704175
• Molecular Formula: C25H24ClF4N5O4
• Molecular Weight: 569.94 g/mol
• Exact Mass: 569.15
• IUPAC Name: 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Oc4c(F)ccc(N(C)C)c4Cl)nccc3c2)c1=O
• InChI: InChI=1S/C25H24ClF4N5O4/c1-5-34-19(12-36)32-35(24(34)37)15-10-14-8-9-31-23(20(14)18(11-15)38-13(2)25(28,29)30)39-22-16(27)6-7-17(21(22)26)33(3)4/h6-11,13,36H,5,12H2,1-4H3
• InChIKey: NUGCSYQFJCAFSO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 94.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.94
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166704175) is 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Oc4c(F)ccc(N(C)C)c4Cl)nccc3c2)c1=O.

What is the InChIKey of 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is NUGCSYQFJCAFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N5O4/c1-5-34-19(12-36)32-35(24(34)37)15-10-14-8-9-31-23(20(14)18(11-15)38-13(2)25(28,29)30)39-22-16(27)6-7-17(21(22)26)33(3)4/h6-11,13,36H,5,12H2,1-4H3.

What are the key properties of 2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[1-[2-chloro-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 569.94 g/mol, XLogP of 5.07, 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-3-(dimethylamino)-6-fluorophenoxy]-8-(1,1,1-trifluoropropan-2-yloxy)isoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166704175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).