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

C25H22ClF3N2O4 — CID 170339352

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-carboxylic acid

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid (PubChem CID 170339352) has the molecular formula C25H22ClF3N2O4 and a molecular weight of 506.91 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-carboxylic acid.

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-carboxylic acid
• PubChem CID: 170339352
• Molecular Formula: C25H22ClF3N2O4
• Molecular Weight: 506.91 g/mol
• Exact Mass: 506.12
• 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-carboxylic acid
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(C34CC(C(F)(F)F)(C3)C4)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H22ClF3N2O4/c1-11-6-14(13(3)30-16-4-5-17(26)31-18(16)22(33)34)20-15(7-11)19(32)12(2)21(35-20)23-8-24(9-23,10-23)25(27,28)29/h4-7,13,30H,8-10H2,1-3H3,(H,33,34)
• InChIKey: LQORKUJWYXQQKW-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.91
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
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-carboxylic acid?

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-carboxylic acid (CID 170339352) 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-carboxylic acid.

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-carboxylic acid?

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-carboxylic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)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-carboxylic acid?

The InChIKey is LQORKUJWYXQQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O4/c1-11-6-14(13(3)30-16-4-5-17(26)31-18(16)22(33)34)20-15(7-11)19(32)12(2)21(35-20)23-8-24(9-23,10-23)25(27,28)29/h4-7,13,30H,8-10H2,1-3H3,(H,33,34).

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-carboxylic acid?

6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]chromen-8-yl]ethylamino]pyridine-2-carboxylic acid has a molecular weight of 506.91 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 170339352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).