5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol

C25H32FN3O — CID 142503369

IUPAC5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
SMILESCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1F.CC1CCC(O)CC1
InChIInChI=1S/C18H18FN3.C7H14O/c1-4-5-14(16-9-22-10-17(21)18(16)19)15-7-13(8-20)11(2)6-12(15)3;1-6-2-4-7(8)5-3-6/h5-7,9-10H,4,21H2,1-3H3;6-8H,2-5H2,1H3/b14-5+;
InChIKeyQEDZAMRIYDQKJS-OCSIRBNJSA-N
MW409.55 g/mol
LogP5.69
Rot. Bonds3

About 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol

5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol (PubChem CID 142503369) has the molecular formula C25H32FN3O and a molecular weight of 409.55 g/mol. Its IUPAC name is 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
PubChem CID142503369
Molecular FormulaC25H32FN3O
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
SMILESCC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1F.CC1CCC(O)CC1
InChIInChI=1S/C18H18FN3.C7H14O/c1-4-5-14(16-9-22-10-17(21)18(16)19)15-7-13(8-20)11(2)6-12(15)3;1-6-2-4-7(8)5-3-6/h5-7,9-10H,4,21H2,1-3H3;6-8H,2-5H2,1H3/b14-5+;
InChIKeyQEDZAMRIYDQKJS-OCSIRBNJSA-N
XLogP5.69
TPSA82.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

5-[(E)-1-(5-amino-4-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
CID 142502970
2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
CID 142503023
5-[(E)-1-[4-chloro-5-(methylamino)-3-pyridinyl]but-1-enyl]-2,4-dimethylbenzonitrile;3-methylcyclohexan-1-ol
CID 142502940
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503046
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)pent-1-enyl]-2,4-dimethylbenzonitrile;5,7-dimethyloctan-2-one;ethane
CID 142503096
1-cyclobutyl-4-methylcyclohexane;2,4-dimethyl-5-[(E)-1-(2,3,3-trimethylbutan-2-yloxyamino)pent-1-enyl]benzonitrile
CID 142503107
3-(5-amino-4-methyl-3-pyridinyl)-1-(3-hydroxycyclopentyl)-6-methylindole-5-carbonitrile
CID 134395110
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 154628646
5-but-1-en-2-yl-2,4-dimethylbenzonitrile
CID 134513277
3-(5-amino-4-chloro-3-pyridinyl)-2-(difluoromethyl)-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile
CID 137436464
acetonitrile;ethane;4-methylcyclohexan-1-ol
CID 142088226

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol?
The IUPAC name of 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol (CID 142503369) is 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol.
What is the SMILES notation for 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol?
The canonical SMILES for 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol is CC/C=C(\c1cc(C#N)c(C)cc1C)c1cncc(N)c1F.CC1CCC(O)CC1.
What is the InChIKey of 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol?
The InChIKey is QEDZAMRIYDQKJS-OCSIRBNJSA-N. The full InChI is InChI=1S/C18H18FN3.C7H14O/c1-4-5-14(16-9-22-10-17(21)18(16)19)15-7-13(8-20)11(2)6-12(15)3;1-6-2-4-7(8)5-3-6/h5-7,9-10H,4,21H2,1-3H3;6-8H,2-5H2,1H3/b14-5+;.
What are the key properties of 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol?
5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol has a molecular weight of 409.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol is sourced from PubChem (CID 142503369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).