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

C21H10Cl2FN5O4 — CID 164562296

IUPAC2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H10Cl2FN5O4/c22-15-7-13(29-21(32)26-20(31)17(9-25)27-29)8-16(23)19(15)33-14-5-6-18(30)28(10-14)12-3-1-11(24)2-4-12/h1-8,10H,(H,26,31,32)
InChIKeyOGUAXQJGYIQNAM-UHFFFAOYSA-N
MW486.25 g/mol
LogP3.18
Rot. Bonds4

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

2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 164562296) has the molecular formula C21H10Cl2FN5O4 and a molecular weight of 486.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID164562296
Molecular FormulaC21H10Cl2FN5O4
Molecular Weight486.25 g/mol
Exact Mass485.01
IUPAC Name2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H10Cl2FN5O4/c22-15-7-13(29-21(32)26-20(31)17(9-25)27-29)8-16(23)19(15)33-14-5-6-18(30)28(10-14)12-3-1-11(24)2-4-12/h1-8,10H,(H,26,31,32)
InChIKeyOGUAXQJGYIQNAM-UHFFFAOYSA-N
XLogP3.18
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 164562296) is 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4ccc(F)cc4)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is OGUAXQJGYIQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2FN5O4/c22-15-7-13(29-21(32)26-20(31)17(9-25)27-29)8-16(23)19(15)33-14-5-6-18(30)28(10-14)12-3-1-11(24)2-4-12/h1-8,10H,(H,26,31,32).
What are the key properties of 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 486.25 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[1-(4-fluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 164562296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).