1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H19F5N4O2 — CID 143213554

About 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 143213554) has the molecular formula C26H19F5N4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 143213554
• Molecular Formula: C26H19F5N4O2
• Molecular Weight: 514.45 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CN1CC=CN=C1Oc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2CCc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C26H19F5N4O2/c1-34-11-2-10-33-25(34)37-19-7-4-17(5-8-19)23-14-21(26(29,30)31)20(15-32)24(36)35(23)12-9-16-3-6-18(27)13-22(16)28/h2-8,10,13-14H,9,11-12H2,1H3
• InChIKey: MMAGNDWQROORFB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 70.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 143213554) is 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CN1CC=CN=C1Oc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2CCc2ccc(F)cc2F)cc1.

What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is MMAGNDWQROORFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N4O2/c1-34-11-2-10-33-25(34)37-19-7-4-17(5-8-19)23-14-21(26(29,30)31)20(15-32)24(36)35(23)12-9-16-3-6-18(27)13-22(16)28/h2-8,10,13-14H,9,11-12H2,1H3.

What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?

1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 514.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-difluorophenyl)ethyl]-6-[4-[(3-methyl-4H-pyrimidin-2-yl)oxy]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 143213554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).