4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane

C20H21F5N6O5S — CID 165020910

About 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane

4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane (PubChem CID 165020910) has the molecular formula C20H21F5N6O5S and a molecular weight of 552.48 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane.

Molecular Properties

• Compound Name: 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
• PubChem CID: 165020910
• Molecular Formula: C20H21F5N6O5S
• Molecular Weight: 552.48 g/mol
• Exact Mass: 552.12
• IUPAC Name: 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3nc(OC)ncc3F)cc2F)c1=O.S
• InChI: InChI=1S/C20H19F5N6O5.H2S/c1-4-30-15(8-32)29-31(19(30)34)16-11(21)5-10(17(28-16)36-9(2)20(23,24)25)14(33)6-13-12(22)7-26-18(27-13)35-3;/h5,7,9,32H,4,6,8H2,1-3H3;1H2/t9-;/m0./s1
• InChIKey: LDKMYTQRUPKWOX-FVGYRXGTSA-N
• XLogP: 1.89
• TPSA: 134.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.48
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

The IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane (CID 165020910) is 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane.

What is the SMILES notation for 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

The canonical SMILES for 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3nc(OC)ncc3F)cc2F)c1=O.S.

What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

The InChIKey is LDKMYTQRUPKWOX-FVGYRXGTSA-N. The full InChI is InChI=1S/C20H19F5N6O5.H2S/c1-4-30-15(8-32)29-31(19(30)34)16-11(21)5-10(17(28-16)36-9(2)20(23,24)25)14(33)6-13-12(22)7-26-18(27-13)35-3;/h5,7,9,32H,4,6,8H2,1-3H3;1H2/t9-;/m0./s1.

What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane has a molecular weight of 552.48 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-[3-fluoro-5-[2-(5-fluoro-2-methoxypyrimidin-4-yl)acetyl]-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane is sourced from PubChem (CID 165020910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).