2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

C32H35F3N6O7 — CID 177160046

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (PubChem CID 177160046) has the molecular formula C32H35F3N6O7 and a molecular weight of 672.66 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
• PubChem CID: 177160046
• Molecular Formula: C32H35F3N6O7
• Molecular Weight: 672.66 g/mol
• Exact Mass: 672.25
• IUPAC Name: 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide
• SMILES: C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCOCC3)oc21)C(F)(F)F
• InChI: InChI=1S/C32H35F3N6O7/c1-3-21-26(39-9-11-40(12-10-39)30(45)24-27(43)20-7-15-47-22(20)16-37-24)28(44)25-31(48-29(38-25)19-5-13-46-14-6-19)41(21)17-23(42)36-8-4-18(2)32(33,34)35/h5,16,43H,2-4,6-15,17H2,1H3,(H,36,42)
• InChIKey: DAXWHRVPKPKBKW-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 152.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide (CID 177160046) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide.

What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is C=C(CCNC(=O)Cn1c(CC)c(N2CCN(C(=O)c3ncc4c(c3O)CCO4)CC2)c(=O)c2nc(C3=CCOCC3)oc21)C(F)(F)F.

What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

The InChIKey is DAXWHRVPKPKBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O7/c1-3-21-26(39-9-11-40(12-10-39)30(45)24-27(43)20-7-15-47-22(20)16-37-24)28(44)25-31(48-29(38-25)19-5-13-46-14-6-19)41(21)17-23(42)36-8-4-18(2)32(33,34)35/h5,16,43H,2-4,6-15,17H2,1H3,(H,36,42).

What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide?

2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide has a molecular weight of 672.66 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-hydroxy-2,3-dihydrofuro[2,3-c]pyridine-5-carbonyl)piperazin-1-yl]-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[3-(trifluoromethyl)but-3-enyl]acetamide is sourced from PubChem (CID 177160046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).