1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

C22H20FN3O2 — CID 25002940

IUPAC1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C22H20FN3O2/c1-3-4-10-26-11-8-18(19(14-24)22(26)27)16-5-6-21(20(23)13-16)28-17-7-9-25-15(2)12-17/h5-9,11-13H,3-4,10H2,1-2H3
InChIKeyIPTWXMISVLTMAV-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.82
Rot. Bonds6

About 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile

1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 25002940) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
PubChem CID25002940
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C22H20FN3O2/c1-3-4-10-26-11-8-18(19(14-24)22(26)27)16-5-6-21(20(23)13-16)28-17-7-9-25-15(2)12-17/h5-9,11-13H,3-4,10H2,1-2H3
InChIKeyIPTWXMISVLTMAV-UHFFFAOYSA-N
XLogP4.82
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile (CID 25002940) is 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)c(F)c2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is IPTWXMISVLTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-3-4-10-26-11-8-18(19(14-24)22(26)27)16-5-6-21(20(23)13-16)28-17-7-9-25-15(2)12-17/h5-9,11-13H,3-4,10H2,1-2H3.
What are the key properties of 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile?
1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 377.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[3-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25002940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).