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

C26H28F2N8O3S — CID 146012048

IUPAC6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(N2NC(Nc3ccc(S(=O)(=O)C(F)F)cc3)C3C(=O)NCCC32)CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C26H28F2N8O3S/c27-25(28)40(38,39)19-4-2-18(3-5-19)33-23-22-20(7-12-31-24(22)37)36(34-23)26(8-11-29)9-13-35(14-10-26)21-6-1-17(15-30)16-32-21/h1-6,16,20,22-23,25,33-34H,7-10,12-14H2,(H,31,37)
InChIKeyPXCDOQJCTGTNLM-UHFFFAOYSA-N
MW570.63 g/mol
LogP1.97
Rot. Bonds7

About 6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-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-(difluoromethylsulfonyl)anilino]-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 146012048) has the molecular formula C26H28F2N8O3S and a molecular weight of 570.63 g/mol. Its IUPAC name is 6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-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-(difluoromethylsulfonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID146012048
Molecular FormulaC26H28F2N8O3S
Molecular Weight570.63 g/mol
Exact Mass570.20
IUPAC Name6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(N2NC(Nc3ccc(S(=O)(=O)C(F)F)cc3)C3C(=O)NCCC32)CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C26H28F2N8O3S/c27-25(28)40(38,39)19-4-2-18(3-5-19)33-23-22-20(7-12-31-24(22)37)36(34-23)26(8-11-29)9-13-35(14-10-26)21-6-1-17(15-30)16-32-21/h1-6,16,20,22-23,25,33-34H,7-10,12-14H2,(H,31,37)
InChIKeyPXCDOQJCTGTNLM-UHFFFAOYSA-N
XLogP1.97
TPSA154.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-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 15-4
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 15-2
CID 146012047
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-(difluoromethylsulfonyl)anilino]-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-(difluoromethylsulfonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile (CID 146012048) is 6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-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-(difluoromethylsulfonyl)anilino]-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-(difluoromethylsulfonyl)anilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]pyridine-3-carbonitrile is N#CCC1(N2NC(Nc3ccc(S(=O)(=O)C(F)F)cc3)C3C(=O)NCCC32)CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-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 PXCDOQJCTGTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O3S/c27-25(28)40(38,39)19-4-2-18(3-5-19)33-23-22-20(7-12-31-24(22)37)36(34-23)26(8-11-29)9-13-35(14-10-26)21-6-1-17(15-30)16-32-21/h1-6,16,20,22-23,25,33-34H,7-10,12-14H2,(H,31,37).
What are the key properties of 6-[4-(cyanomethyl)-4-[3-[4-(difluoromethylsulfonyl)anilino]-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-(difluoromethylsulfonyl)anilino]-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 570.63 g/mol, XLogP of 1.97, 7 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-(difluoromethylsulfonyl)anilino]-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 146012048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).