[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C29H34FN3O4 — CID 122574099

About [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 122574099) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

• Compound Name: [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• PubChem CID: 122574099
• Molecular Formula: C29H34FN3O4
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.25
• IUPAC Name: [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4CC(C)(O)C4)CC3(C)C)oc12
• InChI: InChI=1S/C29H34FN3O4/c1-17(2)21-12-22(18-6-8-20(30)9-7-18)31-23-13-24(37-25(21)23)27(35)33-11-10-32(16-28(33,3)4)26(34)19-14-29(5,36)15-19/h6-9,12-13,17,19,36H,10-11,14-16H2,1-5H3
• InChIKey: CVFSJSUZJBHJHN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 122574099) is [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

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

The canonical SMILES for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)C4CC(C)(O)C4)CC3(C)C)oc12.

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

The InChIKey is CVFSJSUZJBHJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-17(2)21-12-22(18-6-8-20(30)9-7-18)31-23-13-24(37-25(21)23)27(35)33-11-10-32(16-28(33,3)4)26(34)19-14-29(5,36)15-19/h6-9,12-13,17,19,36H,10-11,14-16H2,1-5H3.

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

[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 507.61 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 122574099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).