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

C28H38F2N4O4 — CID 134296817

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

[4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 134296817) has the molecular formula C28H38F2N4O4 and a molecular weight of 532.63 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)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-(3,3-difluoropyrrolidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• PubChem CID: 134296817
• Molecular Formula: C28H38F2N4O4
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.29
• IUPAC Name: [4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)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(N5CCC(F)(F)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
• InChI: InChI=1S/C28H38F2N4O4/c1-25(2,3)18-11-21(32-8-7-28(29,30)16-32)31-19-12-20(38-22(18)19)24(36)34-10-9-33(15-26(34,4)5)23(35)17-13-27(6,37)14-17/h11-12,17,37H,7-10,13-16H2,1-6H3
• InChIKey: QABGXLQIMQMLNF-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)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-(3,3-difluoropyrrolidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 134296817) is [4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)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-(3,3-difluoropyrrolidin-1-yl)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-(3,3-difluoropyrrolidin-1-yl)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(N5CCC(F)(F)C5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.

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

The InChIKey is QABGXLQIMQMLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N4O4/c1-25(2,3)18-11-21(32-8-7-28(29,30)16-32)31-19-12-20(38-22(18)19)24(36)34-10-9-33(15-26(34,4)5)23(35)17-13-27(6,37)14-17/h11-12,17,37H,7-10,13-16H2,1-6H3.

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

[4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 532.63 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-tert-butyl-5-(3,3-difluoropyrrolidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 134296817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).