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

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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).