2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C23H13Cl2F2N5O3 — CID 167598070

About 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167598070) has the molecular formula C23H13Cl2F2N5O3 and a molecular weight of 516.29 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 167598070
• Molecular Formula: C23H13Cl2F2N5O3
• Molecular Weight: 516.29 g/mol
• Exact Mass: 515.04
• IUPAC Name: 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(F)c(F)c4)c3)c(Cl)c2)N=C1C#N
• InChI: InChI=1S/C23H13Cl2F2N5O3/c1-12-20(9-28)30-32(23(34)29-12)14-7-16(24)22(17(25)8-14)35-15-3-5-21(33)31(11-15)10-13-2-4-18(26)19(27)6-13/h2-8,11H,1,10H2,(H,29,34)
• InChIKey: XIJNXOLHXWKYSK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167598070) is 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(F)c(F)c4)c3)c(Cl)c2)N=C1C#N.

What is the InChIKey of 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is XIJNXOLHXWKYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F2N5O3/c1-12-20(9-28)30-32(23(34)29-12)14-7-16(24)22(17(25)8-14)35-15-3-5-21(33)31(11-15)10-13-2-4-18(26)19(27)6-13/h2-8,11H,1,10H2,(H,29,34).

What are the key properties of 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 516.29 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167598070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).