2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H18ClF5N6O3 — CID 166871896

About 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166871896) has the molecular formula C21H18ClF5N6O3 and a molecular weight of 532.86 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166871896
• Molecular Formula: C21H18ClF5N6O3
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.10
• IUPAC Name: 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OCC(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2F)c1=O
• InChI: InChI=1S/C21H18ClF5N6O3/c1-3-32-14(8-34)29-33(20(32)35)12-7-13(36-9-21(25,26)27)15-18(16(12)24)31(2)30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,34H,3,8-9H2,1-2H3,(H,28,30)
• InChIKey: RYAXJVJQXRXXOW-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 99.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166871896) is 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OCC(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2F)c1=O.

What is the InChIKey of 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is RYAXJVJQXRXXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N6O3/c1-3-32-14(8-34)29-33(20(32)35)12-7-13(36-9-21(25,26)27)15-18(16(12)24)31(2)30-19(15)28-17-10(22)5-4-6-11(17)23/h4-7,34H,3,8-9H2,1-2H3,(H,28,30).

What are the key properties of 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 532.86 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(2,2,2-trifluoroethoxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166871896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).