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

C29H40F2N4O4 — CID 134302004

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

[4-[7-tert-butyl-5-(4,4-difluoropiperidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 134302004) has the molecular formula C29H40F2N4O4 and a molecular weight of 546.66 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• PubChem CID: 134302004
• Molecular Formula: C29H40F2N4O4
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.30
• IUPAC Name: [4-[7-tert-butyl-5-(4,4-difluoropiperidin-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)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
• InChI: InChI=1S/C29H40F2N4O4/c1-26(2,3)19-13-22(33-9-7-29(30,31)8-10-33)32-20-14-21(39-23(19)20)25(37)35-12-11-34(17-27(35,4)5)24(36)18-15-28(6,38)16-18/h13-14,18,38H,7-12,15-17H2,1-6H3
• InChIKey: FINRRGJLTJJZNB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 134302004) is [4-[7-tert-butyl-5-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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-(4,4-difluoropiperidin-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)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.

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

The InChIKey is FINRRGJLTJJZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F2N4O4/c1-26(2,3)19-13-22(33-9-7-29(30,31)8-10-33)32-20-14-21(39-23(19)20)25(37)35-12-11-34(17-27(35,4)5)24(36)18-15-28(6,38)16-18/h13-14,18,38H,7-12,15-17H2,1-6H3.

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

[4-[7-tert-butyl-5-(4,4-difluoropiperidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 546.66 g/mol, XLogP of 4.58, 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-(4,4-difluoropiperidin-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 134302004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).