2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile

C22H22F2N4O — CID 123977827

IUPAC2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile
SMILESCC(C)CC(C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1C#N
InChIInChI=1S/C22H22F2N4O/c1-13(2)9-22(3,26)12-29-21-14(10-25)6-15(11-28-21)17-4-5-27-19-8-16(23)7-18(24)20(17)19/h4-8,11,13H,9,12,26H2,1-3H3
InChIKeyUXXJSPPSOKNICG-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.59
Rot. Bonds6

About 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile

2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile (PubChem CID 123977827) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile
PubChem CID123977827
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile
SMILESCC(C)CC(C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1C#N
InChIInChI=1S/C22H22F2N4O/c1-13(2)9-22(3,26)12-29-21-14(10-25)6-15(11-28-21)17-4-5-27-19-8-16(23)7-18(24)20(17)19/h4-8,11,13H,9,12,26H2,1-3H3
InChIKeyUXXJSPPSOKNICG-UHFFFAOYSA-N
XLogP4.59
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile 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 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile (CID 123977827) is 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile is CC(C)CC(C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1C#N.
What is the InChIKey of 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile?
The InChIKey is UXXJSPPSOKNICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-13(2)9-22(3,26)12-29-21-14(10-25)6-15(11-28-21)17-4-5-27-19-8-16(23)7-18(24)20(17)19/h4-8,11,13H,9,12,26H2,1-3H3.
What are the key properties of 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile?
2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile has a molecular weight of 396.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2,4-dimethylpentoxy)-5-(5,7-difluoroquinolin-4-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 123977827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).