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

C27H36F2N4O6S — CID 134296644

IUPAC2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
SMILESCNS(=O)(=O)CC(=O)N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
InChIInChI=1S/C27H36F2N4O6S/c1-25(2,3)17-13-18(16-7-9-27(28,29)10-8-16)31-19-14-20(39-22(17)19)23(35)33-12-11-32(24(36)26(33,4)5)21(34)15-40(37,38)30-6/h13-14,16,30H,7-12,15H2,1-6H3
InChIKeyXCAOJRKMJXGTTI-UHFFFAOYSA-N
MW582.67 g/mol
LogP3.56
Rot. Bonds5

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

2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide (PubChem CID 134296644) has the molecular formula C27H36F2N4O6S and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
PubChem CID134296644
Molecular FormulaC27H36F2N4O6S
Molecular Weight582.67 g/mol
Exact Mass582.23
IUPAC Name2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
SMILESCNS(=O)(=O)CC(=O)N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
InChIInChI=1S/C27H36F2N4O6S/c1-25(2,3)17-13-18(16-7-9-27(28,29)10-8-16)31-19-14-20(39-22(17)19)23(35)33-12-11-32(24(36)26(33,4)5)21(34)15-40(37,38)30-6/h13-14,16,30H,7-12,15H2,1-6H3
InChIKeyXCAOJRKMJXGTTI-UHFFFAOYSA-N
XLogP3.56
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide with MolForge

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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-dimethyl-2-oxopiperazin-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-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide (CID 134296644) is 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-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-dimethyl-2-oxopiperazin-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-dimethyl-2-oxopiperazin-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=O.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide?
The InChIKey is XCAOJRKMJXGTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O6S/c1-25(2,3)17-13-18(16-7-9-27(28,29)10-8-16)31-19-14-20(39-22(17)19)23(35)33-12-11-32(24(36)26(33,4)5)21(34)15-40(37,38)30-6/h13-14,16,30H,7-12,15H2,1-6H3.
What are the key properties of 2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide?
2-[4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide has a molecular weight of 582.67 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethyl-2-oxopiperazin-1-yl]-N-methyl-2-oxoethanesulfonamide is sourced from PubChem (CID 134296644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).