4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one

C25H21F4N5O3 — CID 176769905

About 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one

4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one (PubChem CID 176769905) has the molecular formula C25H21F4N5O3 and a molecular weight of 515.47 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 176769905
• Molecular Formula: C25H21F4N5O3
• Molecular Weight: 515.47 g/mol
• Exact Mass: 515.16
• IUPAC Name: 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
• SMILES: C[C@H](O)C1CN(c2cc(Oc3ccc(-n4ncn(Cc5c(F)cccc5F)c4=O)cc3F)c(F)cn2)C1
• InChI: InChI=1S/C25H21F4N5O3/c1-14(35)15-10-32(11-15)24-8-23(21(29)9-30-24)37-22-6-5-16(7-20(22)28)34-25(36)33(13-31-34)12-17-18(26)3-2-4-19(17)27/h2-9,13-15,35H,10-12H2,1H3/t14-/m0/s1
• InChIKey: SMKKNCYNMSYNSU-AWEZNQCLSA-N
• XLogP: 3.64
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one (CID 176769905) is 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one is C[C@H](O)C1CN(c2cc(Oc3ccc(-n4ncn(Cc5c(F)cccc5F)c4=O)cc3F)c(F)cn2)C1.

What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

The InChIKey is SMKKNCYNMSYNSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21F4N5O3/c1-14(35)15-10-32(11-15)24-8-23(21(29)9-30-24)37-22-6-5-16(7-20(22)28)34-25(36)33(13-31-34)12-17-18(26)3-2-4-19(17)27/h2-9,13-15,35H,10-12H2,1H3/t14-/m0/s1.

What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one?

4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one has a molecular weight of 515.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 176769905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).