2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile

C25H30IN7O3S — CID 146012052

IUPAC2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(I)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C25H30IN7O3S/c1-37(35,36)19-5-3-18(4-6-19)30-23-22-20(8-13-28-24(22)34)33(31-23)25(9-12-27)10-14-32(15-11-25)21-7-2-17(26)16-29-21/h2-7,16,20,22-23,30-31H,8-11,13-15H2,1H3,(H,28,34)
InChIKeyXOUXROCMUPCQMG-UHFFFAOYSA-N
MW635.53 g/mol
LogP2.11
Rot. Bonds6

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

2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 146012052) has the molecular formula C25H30IN7O3S and a molecular weight of 635.53 g/mol. Its IUPAC name is 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
PubChem CID146012052
Molecular FormulaC25H30IN7O3S
Molecular Weight635.53 g/mol
Exact Mass635.12
IUPAC Name2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(I)cn4)CC3)C3CCNC(=O)C23)cc1
InChIInChI=1S/C25H30IN7O3S/c1-37(35,36)19-5-3-18(4-6-19)30-23-22-20(8-13-28-24(22)34)33(31-23)25(9-12-27)10-14-32(15-11-25)21-7-2-17(26)16-29-21/h2-7,16,20,22-23,30-31H,8-11,13-15H2,1H3,(H,28,34)
InChIKeyXOUXROCMUPCQMG-UHFFFAOYSA-N
XLogP2.11
TPSA130.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.53
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile 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 15-2
CID 146012047
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 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (CID 146012052) is 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is CS(=O)(=O)c1ccc(NC2NN(C3(CC#N)CCN(c4ccc(I)cn4)CC3)C3CCNC(=O)C23)cc1.
What is the InChIKey of 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is XOUXROCMUPCQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30IN7O3S/c1-37(35,36)19-5-3-18(4-6-19)30-23-22-20(8-13-28-24(22)34)33(31-23)25(9-12-27)10-14-32(15-11-25)21-7-2-17(26)16-29-21/h2-7,16,20,22-23,30-31H,8-11,13-15H2,1H3,(H,28,34).
What are the key properties of 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 635.53 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-iodo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 146012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).