2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one

C29H36FN3O4 — CID 134296539

About 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one

2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one (PubChem CID 134296539) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one
• PubChem CID: 134296539
• Molecular Formula: C29H36FN3O4
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.27
• IUPAC Name: 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one
• SMILES: CCC(O)(CC)C(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)C)c3o2)C(C)(C)C1
• InChI: InChI=1S/C29H36FN3O4/c1-7-29(36,8-2)27(35)32-13-14-33(28(5,6)17-32)26(34)24-16-23-25(37-24)21(18(3)4)15-22(31-23)19-9-11-20(30)12-10-19/h9-12,15-16,18,36H,7-8,13-14,17H2,1-6H3
• InChIKey: PDRZRHGFACIJSR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one?

The IUPAC name of 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one (CID 134296539) is 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one.

What is the SMILES notation for 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one?

The canonical SMILES for 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one is CCC(O)(CC)C(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(C)C)c3o2)C(C)(C)C1.

What is the InChIKey of 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one?

The InChIKey is PDRZRHGFACIJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4/c1-7-29(36,8-2)27(35)32-13-14-33(28(5,6)17-32)26(34)24-16-23-25(37-24)21(18(3)4)15-22(31-23)19-9-11-20(30)12-10-19/h9-12,15-16,18,36H,7-8,13-14,17H2,1-6H3.

What are the key properties of 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one?

2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one has a molecular weight of 509.62 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxybutan-1-one is sourced from PubChem (CID 134296539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).