2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile

C26H27FN4O2 — CID 118614678

IUPAC2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)cc3)n(C)c2=O)CC1
InChIInChI=1S/C26H27FN4O2/c1-29-20-10-12-31(13-11-20)24-15-22(18-4-5-19(16-28)23(27)14-18)25(30(2)26(24)32)17-6-8-21(33-3)9-7-17/h4-9,14-15,20,29H,10-13H2,1-3H3
InChIKeyFKYGCMCSIKCVCF-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.93
Rot. Bonds5

About 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile

2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile (PubChem CID 118614678) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
PubChem CID118614678
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)cc3)n(C)c2=O)CC1
InChIInChI=1S/C26H27FN4O2/c1-29-20-10-12-31(13-11-20)24-15-22(18-4-5-19(16-28)23(27)14-18)25(30(2)26(24)32)17-6-8-21(33-3)9-7-17/h4-9,14-15,20,29H,10-13H2,1-3H3
InChIKeyFKYGCMCSIKCVCF-UHFFFAOYSA-N
XLogP3.93
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4883663
(E)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16298360
N-{1-[(2-Fluoro-benzylcarbamoyl)-methyl]-piperidin-4-yl}-4-methoxy-benzamide
CID 24792419
4-[[2-[4-(Aminomethyl)-4-fluoropiperidin-1-yl]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino]benzonitrile
CID 137647309
4-[[2-(4-Aminopiperidin-1-yl)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino]benzonitrile
CID 137652423
4-[[2-[4-(Aminomethyl)piperidin-1-yl]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino]benzonitrile
CID 137654538
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 15983690
(R)-4-(2-((3,3-diphenylallyl)(1-(4-methoxyphenyl)ethyl)amino)ethyl) piperazin-2-one
CID 155689995
US10023543, Example 16
CID 118483210
US11028066, Example 52
CID 118610143
US11028066, Example 89
CID 118610152
US11028066, Example 84
CID 118610161

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile (CID 118614678) is 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile is CNC1CCN(c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)cc3)n(C)c2=O)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile?
The InChIKey is FKYGCMCSIKCVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-29-20-10-12-31(13-11-20)24-15-22(18-4-5-19(16-28)23(27)14-18)25(30(2)26(24)32)17-6-8-21(33-3)9-7-17/h4-9,14-15,20,29H,10-13H2,1-3H3.
What are the key properties of 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile?
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118614678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).