2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile

C26H30F3N5O — CID 54759943

IUPAC2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CCCC(C(F)(F)F)C4)ccc3C#N)nc21
InChIInChI=1S/C26H30F3N5O/c1-25(2,3)16-34-22-10-9-21(31-23(22)32(4)24(34)35)20-12-17(7-8-18(20)13-30)14-33-11-5-6-19(15-33)26(27,28)29/h7-10,12,19H,5-6,11,14-16H2,1-4H3
InChIKeyDYONWECYHASMQI-UHFFFAOYSA-N
MW485.55 g/mol
LogP5.09
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile

2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 54759943) has the molecular formula C26H30F3N5O and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID54759943
Molecular FormulaC26H30F3N5O
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Name2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CCCC(C(F)(F)F)C4)ccc3C#N)nc21
InChIInChI=1S/C26H30F3N5O/c1-25(2,3)16-34-22-10-9-21(31-23(22)32(4)24(34)35)20-12-17(7-8-18(20)13-30)14-33-11-5-6-19(15-33)26(27,28)29/h7-10,12,19H,5-6,11,14-16H2,1-4H3
InChIKeyDYONWECYHASMQI-UHFFFAOYSA-N
XLogP5.09
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]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 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile (CID 54759943) is 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile is Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(CN4CCCC(C(F)(F)F)C4)ccc3C#N)nc21.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is DYONWECYHASMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O/c1-25(2,3)16-34-22-10-9-21(31-23(22)32(4)24(34)35)20-12-17(7-8-18(20)13-30)14-33-11-5-6-19(15-33)26(27,28)29/h7-10,12,19H,5-6,11,14-16H2,1-4H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile?
2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 485.55 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-5-yl]-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 54759943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).