6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile

C25H21ClF3N3O2 — CID 170339351

About 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile (PubChem CID 170339351) has the molecular formula C25H21ClF3N3O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile
• PubChem CID: 170339351
• Molecular Formula: C25H21ClF3N3O2
• Molecular Weight: 487.91 g/mol
• Exact Mass: 487.13
• IUPAC Name: 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C#N)c2oc(C34CC(C(F)(F)F)(C3)C4)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H21ClF3N3O2/c1-12-6-15(14(3)31-17-4-5-19(26)32-18(17)8-30)21-16(7-12)20(33)13(2)22(34-21)23-9-24(10-23,11-23)25(27,28)29/h4-7,14,31H,9-11H2,1-3H3
• InChIKey: OJOZFKGWHBDXPI-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.91
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile?

The IUPAC name of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile (CID 170339351) is 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile?

The canonical SMILES for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile is Cc1cc(C(C)Nc2ccc(Cl)nc2C#N)c2oc(C34CC(C(F)(F)F)(C3)C4)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile?

The InChIKey is OJOZFKGWHBDXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O2/c1-12-6-15(14(3)31-17-4-5-19(26)32-18(17)8-30)21-16(7-12)20(33)13(2)22(34-21)23-9-24(10-23,11-23)25(27,28)29/h4-7,14,31H,9-11H2,1-3H3.

What are the key properties of 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile?

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile has a molecular weight of 487.91 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 170339351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).