6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile

C26H22F2N4O — CID 170120638

IUPAC6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)cc(C3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C26H22F2N4O/c1-33-24-7-6-17(11-22(24)28)25-20(15-30)13-23(16-3-2-9-31-10-8-16)32-26(25)18-4-5-19(14-29)21(27)12-18/h4-7,11-13,16,31H,2-3,8-10H2,1H3
InChIKeyPOFAIEOEIODGDA-UHFFFAOYSA-N
MW444.49 g/mol
LogP5.30
Rot. Bonds4

About 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile

6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile (PubChem CID 170120638) has the molecular formula C26H22F2N4O and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
PubChem CID170120638
Molecular FormulaC26H22F2N4O
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)cc(C3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F
InChIInChI=1S/C26H22F2N4O/c1-33-24-7-6-17(11-22(24)28)25-20(15-30)13-23(16-3-2-9-31-10-8-16)32-26(25)18-4-5-19(14-29)21(27)12-18/h4-7,11-13,16,31H,2-3,8-10H2,1H3
InChIKeyPOFAIEOEIODGDA-UHFFFAOYSA-N
XLogP5.30
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103086
4-[1-(azepan-4-yl)-3-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-2-fluorobenzonitrile
CID 163791356
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
2-fluoro-4-[5-(3-fluoro-4-methoxyphenyl)-1-methyl-2-[methyl(pyrrolidin-3-ylmethyl)amino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489743
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070
[6-(4-cyano-3-fluorophenyl)-7-(3-fluoro-4-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-4-yl] N-tert-butyl-N-piperidin-4-ylcarbamate
CID 175487708
2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
CID 176754512
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-5-methyl-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 135326463
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 170121277

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
The IUPAC name of 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile (CID 170120638) is 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile.
What is the SMILES notation for 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
The canonical SMILES for 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile is COc1ccc(-c2c(C#N)cc(C3CCCNCC3)nc2-c2ccc(C#N)c(F)c2)cc1F.
What is the InChIKey of 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
The InChIKey is POFAIEOEIODGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O/c1-33-24-7-6-17(11-22(24)28)25-20(15-30)13-23(16-3-2-9-31-10-8-16)32-26(25)18-4-5-19(14-29)21(27)12-18/h4-7,11-13,16,31H,2-3,8-10H2,1H3.
What are the key properties of 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile?
6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile is sourced from PubChem (CID 170120638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).