2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile

C22H22ClF3N6O — CID 135386283

About 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386283) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 135386283
• Molecular Formula: C22H22ClF3N6O
• Molecular Weight: 478.91 g/mol
• Exact Mass: 478.15
• IUPAC Name: 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile
• SMILES: Cn1c(=O)n(CC2CCCCN2CC(F)(F)F)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
• InChI: InChI=1S/C22H22ClF3N6O/c1-30-18-6-5-14(29-17-7-8-28-20(23)16(17)11-27)10-19(18)32(21(30)33)12-15-4-2-3-9-31(15)13-22(24,25)26/h5-8,10,15H,2-4,9,12-13H2,1H3,(H,28,29)
• InChIKey: CGCHYLWGPNXCBF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.91
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 135386283) is 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)n(CC2CCCCN2CC(F)(F)F)c2cc(Nc3ccnc(Cl)c3C#N)ccc21.

What is the InChIKey of 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile?

The InChIKey is CGCHYLWGPNXCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c1-30-18-6-5-14(29-17-7-8-28-20(23)16(17)11-27)10-19(18)32(21(30)33)12-15-4-2-3-9-31(15)13-22(24,25)26/h5-8,10,15H,2-4,9,12-13H2,1H3,(H,28,29).

What are the key properties of 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 478.91 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-methyl-2-oxo-3-[[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methyl]benzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).