2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C23H25F4N7O3 — CID 162364476

About 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 162364476) has the molecular formula C23H25F4N7O3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 162364476
• Molecular Formula: C23H25F4N7O3
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-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(Nc4c(C)ccnc4C)nn(C)c3c2F)c1=O
• InChI: InChI=1S/C23H25F4N7O3/c1-6-33-16(10-35)30-34(22(33)36)14-9-15(37-13(4)23(25,26)27)17-20(18(14)24)32(5)31-21(17)29-19-11(2)7-8-28-12(19)3/h7-9,13,35H,6,10H2,1-5H3,(H,29,31)/t13-/m0/s1
• InChIKey: DPYSIWXCZRVQGU-ZDUSSCGKSA-N
• XLogP: 3.66
• TPSA: 112.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 162364476) is 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-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(Nc4c(C)ccnc4C)nn(C)c3c2F)c1=O.

What is the InChIKey of 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is DPYSIWXCZRVQGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H25F4N7O3/c1-6-33-16(10-35)30-34(22(33)36)14-9-15(37-13(4)23(25,26)27)17-20(18(14)24)32(5)31-21(17)29-19-11(2)7-8-28-12(19)3/h7-9,13,35H,6,10H2,1-5H3,(H,29,31)/t13-/m0/s1.

What are the key properties of 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 523.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2,4-dimethyl-3-pyridinyl)amino]-7-fluoro-1-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyindazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 162364476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).