ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile

C28H33N7O3S — CID 144713387

About ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile

ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 144713387) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
• PubChem CID: 144713387
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
• SMILES: CC.Cc1ccc(N2CCC(CC#N)(n3nc(Nc4ccc(S(C)(=O)=O)cc4)c4c(=O)[nH]ccc43)CC2)nc1
• InChI: InChI=1S/C26H27N7O3S.C2H6/c1-18-3-8-22(29-17-18)32-15-11-26(10-13-27,12-16-32)33-21-9-14-28-25(34)23(21)24(31-33)30-19-4-6-20(7-5-19)37(2,35)36;1-2/h3-9,14,17H,10-12,15-16H2,1-2H3,(H,28,34)(H,30,31);1-2H3
• InChIKey: JKCWPVUKAZJGAI-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 136.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?

The IUPAC name of ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (CID 144713387) is ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.

What is the SMILES notation for ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?

The canonical SMILES for ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is CC.Cc1ccc(N2CCC(CC#N)(n3nc(Nc4ccc(S(C)(=O)=O)cc4)c4c(=O)[nH]ccc43)CC2)nc1.

What is the InChIKey of ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?

The InChIKey is JKCWPVUKAZJGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S.C2H6/c1-18-3-8-22(29-17-18)32-15-11-26(10-13-27,12-16-32)33-21-9-14-28-25(34)23(21)24(31-33)30-19-4-6-20(7-5-19)37(2,35)36;1-2/h3-9,14,17H,10-12,15-16H2,1-2H3,(H,28,34)(H,30,31);1-2H3.

What are the key properties of ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?

ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 547.69 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[1-(5-methyl-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 144713387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).