4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

C27H33N7O5S — CID 136639108

About 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 136639108) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 136639108
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)C4CCOCC4)CC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C27H33N7O5S/c1-32(2)40(37,38)21-5-3-20(4-6-21)30-24-23-22(7-14-29-25(23)35)34(31-24)27(10-13-28)11-15-33(16-12-27)26(36)19-8-17-39-18-9-19/h3-7,14,19H,8-12,15-18H2,1-2H3,(H,29,35)(H,30,31)
• InChIKey: WXYZPXHDIUCNKE-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 136639108) is 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)C4CCOCC4)CC3)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?

The InChIKey is WXYZPXHDIUCNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-32(2)40(37,38)21-5-3-20(4-6-21)30-24-23-22(7-14-29-25(23)35)34(31-24)27(10-13-28)11-15-33(16-12-27)26(36)19-8-17-39-18-9-19/h3-7,14,19H,8-12,15-18H2,1-2H3,(H,29,35)(H,30,31).

What are the key properties of 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?

4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 567.67 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-(cyanomethyl)-1-(oxane-4-carbonyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 136639108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).