3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C28H26FN5O — CID 70903801

IUPAC3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC1=CCC(C(=O)N2CCC(Nc3cc(-c4cc(F)cc(C#N)c4)cc4ccncc34)CC2)C=N1
InChIInChI=1S/C28H26FN5O/c1-18-2-3-21(16-32-18)28(35)34-8-5-25(6-9-34)33-27-14-23(12-20-4-7-31-17-26(20)27)22-10-19(15-30)11-24(29)13-22/h2,4,7,10-14,16-17,21,25,33H,3,5-6,8-9H2,1H3
InChIKeyDGUYNKYZBOZLPG-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.31
Rot. Bonds4

About 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 70903801) has the molecular formula C28H26FN5O and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID70903801
Molecular FormulaC28H26FN5O
Molecular Weight467.55 g/mol
Exact Mass467.21
IUPAC Name3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCC1=CCC(C(=O)N2CCC(Nc3cc(-c4cc(F)cc(C#N)c4)cc4ccncc34)CC2)C=N1
InChIInChI=1S/C28H26FN5O/c1-18-2-3-21(16-32-18)28(35)34-8-5-25(6-9-34)33-27-14-23(12-20-4-7-31-17-26(20)27)22-10-19(15-30)11-24(29)13-22/h2,4,7,10-14,16-17,21,25,33H,3,5-6,8-9H2,1H3
InChIKeyDGUYNKYZBOZLPG-UHFFFAOYSA-N
XLogP5.31
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 70903801) is 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CC1=CCC(C(=O)N2CCC(Nc3cc(-c4cc(F)cc(C#N)c4)cc4ccncc34)CC2)C=N1.
What is the InChIKey of 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is DGUYNKYZBOZLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O/c1-18-2-3-21(16-32-18)28(35)34-8-5-25(6-9-34)33-27-14-23(12-20-4-7-31-17-26(20)27)22-10-19(15-30)11-24(29)13-22/h2,4,7,10-14,16-17,21,25,33H,3,5-6,8-9H2,1H3.
What are the key properties of 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 467.55 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[8-[[1-(6-methyl-3,4-dihydropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 70903801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).