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

C27H38F2N4O5S — CID 134296964

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

2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide (PubChem CID 134296964) has the molecular formula C27H38F2N4O5S and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
• PubChem CID: 134296964
• Molecular Formula: C27H38F2N4O5S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.25
• IUPAC Name: 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
• SMILES: CNS(=O)(=O)CC(=O)N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1
• InChI: InChI=1S/C27H38F2N4O5S/c1-25(2,3)18-13-19(17-7-9-27(28,29)10-8-17)31-20-14-21(38-23(18)20)24(35)33-12-11-32(16-26(33,4)5)22(34)15-39(36,37)30-6/h13-14,17,30H,7-12,15-16H2,1-6H3
• InChIKey: GNDHJUZKSXSHFI-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide (CID 134296964) is 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide.

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

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

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

The InChIKey is GNDHJUZKSXSHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N4O5S/c1-25(2,3)18-13-19(17-7-9-27(28,29)10-8-17)31-20-14-21(38-23(18)20)24(35)33-12-11-32(16-26(33,4)5)22(34)15-39(36,37)30-6/h13-14,17,30H,7-12,15-16H2,1-6H3.

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

2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide has a molecular weight of 568.69 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide is sourced from PubChem (CID 134296964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).