tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

C27H24F3N3O4 — CID 86721498

About tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (PubChem CID 86721498) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
• PubChem CID: 86721498
• Molecular Formula: C27H24F3N3O4
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.17
• IUPAC Name: tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(oc3cc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)ccc23)C1
• InChI: InChI=1S/C27H24F3N3O4/c1-26(2,3)37-25(35)32-10-9-20-19-6-5-18(13-21(19)36-22(20)15-32)33-11-8-16(12-24(33)34)17-4-7-23(31-14-17)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3
• InChIKey: IOKJPGREQNDCLW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 77.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (CID 86721498) is tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(oc3cc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)ccc23)C1.

What is the InChIKey of tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?

The InChIKey is IOKJPGREQNDCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-26(2,3)37-25(35)32-10-9-20-19-6-5-18(13-21(19)36-22(20)15-32)33-11-8-16(12-24(33)34)17-4-7-23(31-14-17)27(28,29)30/h4-8,11-14H,9-10,15H2,1-3H3.

What are the key properties of tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?

tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate has a molecular weight of 511.50 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-1-pyridinyl]-3,4-dihydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 86721498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).