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

C30H36FN3O4 — CID 122573839

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

[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 122573839) has the molecular formula C30H36FN3O4 and a molecular weight of 521.63 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

• Compound Name: [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• PubChem CID: 122573839
• Molecular Formula: C30H36FN3O4
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.27
• IUPAC Name: [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• SMILES: CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
• InChI: InChI=1S/C30H36FN3O4/c1-28(2,3)21-13-22(18-7-9-20(31)10-8-18)32-23-14-24(38-25(21)23)27(36)34-12-11-33(17-29(34,4)5)26(35)19-15-30(6,37)16-19/h7-10,13-14,19,37H,11-12,15-17H2,1-6H3
• InChIKey: PITZRALETRRZSN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 122573839) is [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

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

The canonical SMILES for [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(F)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.

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

The InChIKey is PITZRALETRRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4/c1-28(2,3)21-13-22(18-7-9-20(31)10-8-18)32-23-14-24(38-25(21)23)27(36)34-12-11-33(17-29(34,4)5)26(35)19-15-30(6,37)16-19/h7-10,13-14,19,37H,11-12,15-17H2,1-6H3.

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

[4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 521.63 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 122573839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).