1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile

C21H17ClFN3O2 — CID 25003652

IUPAC1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3ccncc3Cl)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C21H17ClFN3O2/c1-2-3-9-26-10-7-15(16(12-24)21(26)27)14-4-5-20(18(23)11-14)28-19-6-8-25-13-17(19)22/h4-8,10-11,13H,2-3,9H2,1H3
InChIKeyJHNZIIIIYAJUOS-UHFFFAOYSA-N
MW397.84 g/mol
LogP5.17
Rot. Bonds6

About 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile

1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile (PubChem CID 25003652) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile
PubChem CID25003652
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(-c2ccc(Oc3ccncc3Cl)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C21H17ClFN3O2/c1-2-3-9-26-10-7-15(16(12-24)21(26)27)14-4-5-20(18(23)11-14)28-19-6-8-25-13-17(19)22/h4-8,10-11,13H,2-3,9H2,1H3
InChIKeyJHNZIIIIYAJUOS-UHFFFAOYSA-N
XLogP5.17
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chloro-4-pyridinyl)oxy]-3-fluoroaniline
CID 79840437
1-ethyl-4-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82120079
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 58170215
1-(2-cyclopropylethyl)-4-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
CID 25003299
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 24864876
1-butyl-4-(3-fluoro-4-methoxyphenyl)pyrazine-2,3-dione
CID 172906443
4-(3-chlorophenyl)-1-methyl-2-oxopyridine-3-carbonitrile
CID 82118171
4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile
CID 25004353
3-(2,4-difluorophenoxy)pyridine-4-carbonitrile
CID 113269432
1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile
CID 46226929
2-(7-fluoro-1-oxo-2-pentylisoquinolin-6-yl)pyrimidine-5-carbonitrile
CID 169118586
1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile
CID 66612837

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile (CID 25003652) is 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile is CCCCn1ccc(-c2ccc(Oc3ccncc3Cl)c(F)c2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is JHNZIIIIYAJUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-2-3-9-26-10-7-15(16(12-24)21(26)27)14-4-5-20(18(23)11-14)28-19-6-8-25-13-17(19)22/h4-8,10-11,13H,2-3,9H2,1H3.
What are the key properties of 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile?
1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 397.84 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[(3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25003652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).