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

C22H20ClF5N6O3 — CID 162364513

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

2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 162364513) has the molecular formula C22H20ClF5N6O3 and a molecular weight of 546.88 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)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-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 162364513
• Molecular Formula: C22H20ClF5N6O3
• Molecular Weight: 546.88 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)nn(C)c3c2F)c1=O
• InChI: InChI=1S/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31)
• InChIKey: VOYMSPRNXRQCCN-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 99.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.88
LogP ≤ 5	4.44
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-(1,1,1-trifluoropropan-2-yloxy)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-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 162364513) is 2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)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-(1,1,1-trifluoropropan-2-yloxy)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-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(C)C(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-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is VOYMSPRNXRQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF5N6O3/c1-4-33-15(9-35)30-34(21(33)36)13-8-14(37-10(2)22(26,27)28)16-19(17(13)25)32(3)31-20(16)29-18-11(23)6-5-7-12(18)24/h5-8,10,35H,4,9H2,1-3H3,(H,29,31).

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

2-[3-(2-chloro-6-fluoroanilino)-7-fluoro-1-methyl-4-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 546.88 g/mol, XLogP of 4.44, 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-(1,1,1-trifluoropropan-2-yloxy)indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 162364513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).