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

C21H9Cl2F2N5O4 — CID 167152718

IUPAC2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cc(F)cc(F)c4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H9Cl2F2N5O4/c22-15-6-13(30-21(33)27-20(32)17(8-26)28-30)7-16(23)19(15)34-14-1-2-18(31)29(9-14)12-4-10(24)3-11(25)5-12/h1-7,9H,(H,27,32,33)
InChIKeyVYNGLSUUBYGPSB-UHFFFAOYSA-N
MW504.24 g/mol
LogP3.32
Rot. Bonds4

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

2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167152718) has the molecular formula C21H9Cl2F2N5O4 and a molecular weight of 504.24 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167152718
Molecular FormulaC21H9Cl2F2N5O4
Molecular Weight504.24 g/mol
Exact Mass503.00
IUPAC Name2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cc(F)cc(F)c4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H9Cl2F2N5O4/c22-15-6-13(30-21(33)27-20(32)17(8-26)28-30)7-16(23)19(15)34-14-1-2-18(31)29(9-14)12-4-10(24)3-11(25)5-12/h1-7,9H,(H,27,32,33)
InChIKeyVYNGLSUUBYGPSB-UHFFFAOYSA-N
XLogP3.32
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.24
LogP ≤ 53.32
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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167152718) is 2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3ccc(=O)n(-c4cc(F)cc(F)c4)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is VYNGLSUUBYGPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl2F2N5O4/c22-15-6-13(30-21(33)27-20(32)17(8-26)28-30)7-16(23)19(15)34-14-1-2-18(31)29(9-14)12-4-10(24)3-11(25)5-12/h1-7,9H,(H,27,32,33).
What are the key properties of 2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[[1-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 504.24 g/mol, XLogP of 3.32, 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-(3,5-difluorophenyl)-6-oxo-3-pyridinyl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167152718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).