4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one

C24H27F2N5O2 — CID 174033631

About 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one

4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (PubChem CID 174033631) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
• PubChem CID: 174033631
• Molecular Formula: C24H27F2N5O2
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
• SMILES: CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cc(F)n(C)c(=O)c4)cc3O)nn2)C1
• InChI: InChI=1S/C24H27F2N5O2/c1-4-14-5-8-18(25)19(9-14)30(2)22-13-27-24(29-28-22)17-7-6-15(10-20(17)32)16-11-21(26)31(3)23(33)12-16/h6-7,10-14,18-19,32H,4-5,8-9H2,1-3H3/t14-,18+,19-/m1/s1
• InChIKey: BIBHCWJVGCPQBX-MDASCCDHSA-N
• XLogP: 4.10
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?

The IUPAC name of 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one (CID 174033631) is 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one.

What is the SMILES notation for 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?

The canonical SMILES for 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cc(F)n(C)c(=O)c4)cc3O)nn2)C1.

What is the InChIKey of 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?

The InChIKey is BIBHCWJVGCPQBX-MDASCCDHSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-4-14-5-8-18(25)19(9-14)30(2)22-13-27-24(29-28-22)17-7-6-15(10-20(17)32)16-11-21(26)31(3)23(33)12-16/h6-7,10-14,18-19,32H,4-5,8-9H2,1-3H3/t14-,18+,19-/m1/s1.

What are the key properties of 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one?

4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one has a molecular weight of 455.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 174033631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).