4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide

C28H27FN6O2 — CID 177371644

IUPAC4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C#N)cc1F
InChIInChI=1S/C28H27FN6O2/c1-17-11-20(14-30)12-18(2)25(17)37-28-24(29)13-22(15-31)27(34-28)33-23-7-9-35(10-8-23)16-19-3-5-21(6-4-19)26(32)36/h3-6,11-13,23H,7-10,16H2,1-2H3,(H2,32,36)(H,33,34)
InChIKeyPAMSIDBBEPEZAF-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.55
Rot. Bonds7

About 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 177371644) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID177371644
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC Name4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C#N)cc1F
InChIInChI=1S/C28H27FN6O2/c1-17-11-20(14-30)12-18(2)25(17)37-28-24(29)13-22(15-31)27(34-28)33-23-7-9-35(10-8-23)16-19-3-5-21(6-4-19)26(32)36/h3-6,11-13,23H,7-10,16H2,1-2H3,(H2,32,36)(H,33,34)
InChIKeyPAMSIDBBEPEZAF-UHFFFAOYSA-N
XLogP4.55
TPSA128.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide (CID 177371644) is 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C#N)cc1F.
What is the InChIKey of 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is PAMSIDBBEPEZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-17-11-20(14-30)12-18(2)25(17)37-28-24(29)13-22(15-31)27(34-28)33-23-7-9-35(10-8-23)16-19-3-5-21(6-4-19)26(32)36/h3-6,11-13,23H,7-10,16H2,1-2H3,(H2,32,36)(H,33,34).
What are the key properties of 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 498.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-cyano-6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-pyridinyl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 177371644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).