ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C20H20F3NO4 — CID 159768585

About ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 159768585) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
• PubChem CID: 159768585
• Molecular Formula: C20H20F3NO4
• Molecular Weight: 395.38 g/mol
• Exact Mass: 395.13
• IUPAC Name: ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)Cc2c1c(C#CC(O)(C1CC1)C(F)(F)F)cn(C)c2=O
• InChI: InChI=1S/C20H20F3NO4/c1-4-28-18(26)15-11(2)9-14-16(15)12(10-24(3)17(14)25)7-8-19(27,13-5-6-13)20(21,22)23/h10,13,27H,4-6,9H2,1-3H3
• InChIKey: OHYQLBPIXCDPPB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.38
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 159768585) is ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Cc2c1c(C#CC(O)(C1CC1)C(F)(F)F)cn(C)c2=O.

What is the InChIKey of ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?

The InChIKey is OHYQLBPIXCDPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-4-28-18(26)15-11(2)9-14-16(15)12(10-24(3)17(14)25)7-8-19(27,13-5-6-13)20(21,22)23/h10,13,27H,4-6,9H2,1-3H3.

What are the key properties of ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?

ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 395.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 159768585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).