6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

C26H30N8O3S — CID 146012047

IUPAC6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(C#N)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C26H30N8O3S/c1-38(36,37)20-5-3-19(4-6-20)31-24-23-21(8-13-29-25(23)35)34(32-24)26(9-12-27)10-14-33(15-11-26)22-7-2-18(16-28)17-30-22/h2-7,17,21,23-24,31-32H,8-11,13-15H2,1H3,(H,29,35)
InChIKeyOBMGAQNMHJMAIN-UHFFFAOYSA-N
MW534.65 g/mol
LogP1.37
Rot. Bonds6

About 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 146012047) has the molecular formula C26H30N8O3S and a molecular weight of 534.65 g/mol. Its IUPAC name is 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID146012047
Molecular FormulaC26H30N8O3S
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC Name6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(C#N)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C26H30N8O3S/c1-38(36,37)20-5-3-19(4-6-20)31-24-23-21(8-13-29-25(23)35)34(32-24)26(9-12-27)10-14-33(15-11-26)22-7-2-18(16-28)17-30-22/h2-7,17,21,23-24,31-32H,8-11,13-15H2,1H3,(H,29,35)
InChIKeyOBMGAQNMHJMAIN-UHFFFAOYSA-N
XLogP1.37
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US9957264, Example 15-1
CID 146012046
US9957264, Example 15-3
CID 146012048
US9957264, Example 15-4
CID 146012049
6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047353
US9957264, Example 15-7
CID 146012052
US9957264, Example 15-8
CID 146012053
2-methyl-6-[(5-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047357
6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 146047358
2-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047384
6-[[2-methyl-4-(2-methylsulfonylanilino)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile
CID 146047385
2-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047388
6-[(5-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
CID 146047389

Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 146012047) is 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(C#N)cn4)CC3)C3CCNC(=O)C23)cc1.
What is the InChIKey of 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is OBMGAQNMHJMAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-38(36,37)20-5-3-19(4-6-20)31-24-23-21(8-13-29-25(23)35)34(32-24)26(9-12-27)10-14-33(15-11-26)22-7-2-18(16-28)17-30-22/h2-7,17,21,23-24,31-32H,8-11,13-15H2,1H3,(H,29,35).
What are the key properties of 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 534.65 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyanomethyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).