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

C20H14Cl2FN5O4 — CID 167152788

IUPAC2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(F)c(=O)n(C4CCCC4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H14Cl2FN5O4/c21-13-5-11(28-20(31)25-18(29)16(8-24)26-28)6-14(22)17(13)32-12-7-15(23)19(30)27(9-12)10-3-1-2-4-10/h5-7,9-10H,1-4H2,(H,25,29,31)
InChIKeyVEMBIONVZYAYDW-UHFFFAOYSA-N
MW478.27 g/mol
LogP3.31
Rot. Bonds4

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

2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167152788) has the molecular formula C20H14Cl2FN5O4 and a molecular weight of 478.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID167152788
Molecular FormulaC20H14Cl2FN5O4
Molecular Weight478.27 g/mol
Exact Mass477.04
IUPAC Name2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESN#Cc1nn(-c2cc(Cl)c(Oc3cc(F)c(=O)n(C4CCCC4)c3)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C20H14Cl2FN5O4/c21-13-5-11(28-20(31)25-18(29)16(8-24)26-28)6-14(22)17(13)32-12-7-15(23)19(30)27(9-12)10-3-1-2-4-10/h5-7,9-10H,1-4H2,(H,25,29,31)
InChIKeyVEMBIONVZYAYDW-UHFFFAOYSA-N
XLogP3.31
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 53.31
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-cyclopentyl-5-fluoro-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-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 167152788) is 2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-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-cyclopentyl-5-fluoro-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-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is N#Cc1nn(-c2cc(Cl)c(Oc3cc(F)c(=O)n(C4CCCC4)c3)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is VEMBIONVZYAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2FN5O4/c21-13-5-11(28-20(31)25-18(29)16(8-24)26-28)6-14(22)17(13)32-12-7-15(23)19(30)27(9-12)10-3-1-2-4-10/h5-7,9-10H,1-4H2,(H,25,29,31).
What are the key properties of 2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(1-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 478.27 g/mol, XLogP of 3.31, 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-cyclopentyl-5-fluoro-6-oxo-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167152788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).