4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile

C29H26F3N5O — CID 90312430

IUPAC4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccc(-c4ccc(C#N)cc4)cn3c2CCN2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C29H26F3N5O/c1-20-2-6-23(7-3-20)27-25(12-13-35-14-16-36(17-15-35)28(38)29(30,31)32)37-19-24(10-11-26(37)34-27)22-8-4-21(18-33)5-9-22/h2-11,19H,12-17H2,1H3
InChIKeyDRUSXIDBWCYTQQ-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.10
Rot. Bonds5

About 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile

4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile (PubChem CID 90312430) has the molecular formula C29H26F3N5O and a molecular weight of 517.56 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
PubChem CID90312430
Molecular FormulaC29H26F3N5O
Molecular Weight517.56 g/mol
Exact Mass517.21
IUPAC Name4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile
SMILESCc1ccc(-c2nc3ccc(-c4ccc(C#N)cc4)cn3c2CCN2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C29H26F3N5O/c1-20-2-6-23(7-3-20)27-25(12-13-35-14-16-36(17-15-35)28(38)29(30,31)32)37-19-24(10-11-26(37)34-27)22-8-4-21(18-33)5-9-22/h2-11,19H,12-17H2,1H3
InChIKeyDRUSXIDBWCYTQQ-UHFFFAOYSA-N
XLogP5.10
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-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 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The IUPAC name of 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile (CID 90312430) is 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile is Cc1ccc(-c2nc3ccc(-c4ccc(C#N)cc4)cn3c2CCN2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
The InChIKey is DRUSXIDBWCYTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O/c1-20-2-6-23(7-3-20)27-25(12-13-35-14-16-36(17-15-35)28(38)29(30,31)32)37-19-24(10-11-26(37)34-27)22-8-4-21(18-33)5-9-22/h2-11,19H,12-17H2,1H3.
What are the key properties of 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile?
4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile has a molecular weight of 517.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-3-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]imidazo[1,2-a]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 90312430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).