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

C18H12Cl2FN5O4 — CID 164765773

IUPAC2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc(F)c1=O
InChIInChI=1S/C18H12Cl2FN5O4/c1-8(2)25-7-10(5-13(21)17(25)28)30-15-11(19)3-9(4-12(15)20)26-18(29)23-16(27)14(6-22)24-26/h3-5,7-8H,1-2H3,(H,23,27,29)
InChIKeyCMMAGNHJWJVQBB-UHFFFAOYSA-N
MW452.23 g/mol
LogP2.77
Rot. Bonds4

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

2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 164765773) has the molecular formula C18H12Cl2FN5O4 and a molecular weight of 452.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID164765773
Molecular FormulaC18H12Cl2FN5O4
Molecular Weight452.23 g/mol
Exact Mass451.03
IUPAC Name2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)n1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc(F)c1=O
InChIInChI=1S/C18H12Cl2FN5O4/c1-8(2)25-7-10(5-13(21)17(25)28)30-15-11(19)3-9(4-12(15)20)26-18(29)23-16(27)14(6-22)24-26/h3-5,7-8H,1-2H3,(H,23,27,29)
InChIKeyCMMAGNHJWJVQBB-UHFFFAOYSA-N
XLogP2.77
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 52.77
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-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 164765773) is 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)n1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc(F)c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is CMMAGNHJWJVQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5O4/c1-8(2)25-7-10(5-13(21)17(25)28)30-15-11(19)3-9(4-12(15)20)26-18(29)23-16(27)14(6-22)24-26/h3-5,7-8H,1-2H3,(H,23,27,29).
What are the key properties of 2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3,5-dichloro-4-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 452.23 g/mol, XLogP of 2.77, 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-[(5-fluoro-6-oxo-1-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 164765773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).