3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide

C28H40F2N4O5S — CID 134296649

About 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide

3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide (PubChem CID 134296649) has the molecular formula C28H40F2N4O5S and a molecular weight of 582.71 g/mol. Its IUPAC name is 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide
• PubChem CID: 134296649
• Molecular Formula: C28H40F2N4O5S
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.27
• IUPAC Name: 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide
• SMILES: CNS(=O)(=O)CCC(=O)N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1
• InChI: InChI=1S/C28H40F2N4O5S/c1-26(2,3)19-15-20(18-7-10-28(29,30)11-8-18)32-21-16-22(39-24(19)21)25(36)34-13-12-33(17-27(34,4)5)23(35)9-14-40(37,38)31-6/h15-16,18,31H,7-14,17H2,1-6H3
• InChIKey: DYXPGOLXLBWYNT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide?

The IUPAC name of 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide (CID 134296649) is 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide.

What is the SMILES notation for 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide?

The canonical SMILES for 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide is CNS(=O)(=O)CCC(=O)N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1.

What is the InChIKey of 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide?

The InChIKey is DYXPGOLXLBWYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N4O5S/c1-26(2,3)19-15-20(18-7-10-28(29,30)11-8-18)32-21-16-22(39-24(19)21)25(36)34-13-12-33(17-27(34,4)5)23(35)9-14-40(37,38)31-6/h15-16,18,31H,7-14,17H2,1-6H3.

What are the key properties of 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide?

3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide has a molecular weight of 582.71 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-3-oxopropane-1-sulfonamide is sourced from PubChem (CID 134296649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).