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

C23H14Cl2FN5O3 — CID 167598069

IUPAC2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(F)cc4)c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C23H14Cl2FN5O3/c1-13-20(10-27)29-31(23(33)28-13)16-8-18(24)22(19(25)9-16)34-17-6-7-21(32)30(12-17)11-14-2-4-15(26)5-3-14/h2-9,12H,1,11H2,(H,28,33)
InChIKeyGWSHZSZTXMANMJ-UHFFFAOYSA-N
MW498.30 g/mol
LogP5.06
Rot. Bonds5

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

2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167598069) has the molecular formula C23H14Cl2FN5O3 and a molecular weight of 498.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
PubChem CID167598069
Molecular FormulaC23H14Cl2FN5O3
Molecular Weight498.30 g/mol
Exact Mass497.05
IUPAC Name2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
SMILESC=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(F)cc4)c3)c(Cl)c2)N=C1C#N
InChIInChI=1S/C23H14Cl2FN5O3/c1-13-20(10-27)29-31(23(33)28-13)16-8-18(24)22(19(25)9-16)34-17-6-7-21(32)30(12-17)11-14-2-4-15(26)5-3-14/h2-9,12H,1,11H2,(H,28,33)
InChIKeyGWSHZSZTXMANMJ-UHFFFAOYSA-N
XLogP5.06
TPSA99.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167598069) is 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)cc4)c3)c(Cl)c2)N=C1C#N.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is GWSHZSZTXMANMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FN5O3/c1-13-20(10-27)29-31(23(33)28-13)16-8-18(24)22(19(25)9-16)34-17-6-7-21(32)30(12-17)11-14-2-4-15(26)5-3-14/h2-9,12H,1,11H2,(H,28,33).
What are the key properties of 2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 498.30 g/mol, XLogP of 5.06, 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-[(4-fluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167598069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).