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

C25H24BrN7O3S — CID 136639327

IUPAC2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(c4ccc(Br)cn4)CC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C25H24BrN7O3S/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/h2-8,13,16H,9-11,14-15H2,1H3,(H,28,34)(H,30,31)
InChIKeyVIXFOWRGZQRQKV-UHFFFAOYSA-N
MW582.48 g/mol
LogP3.94
Rot. Bonds6

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

2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 136639327) has the molecular formula C25H24BrN7O3S and a molecular weight of 582.48 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
PubChem CID136639327
Molecular FormulaC25H24BrN7O3S
Molecular Weight582.48 g/mol
Exact Mass581.08
IUPAC Name2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(c4ccc(Br)cn4)CC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C25H24BrN7O3S/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/h2-8,13,16H,9-11,14-15H2,1H3,(H,28,34)(H,30,31)
InChIKeyVIXFOWRGZQRQKV-UHFFFAOYSA-N
XLogP3.94
TPSA136.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
2-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639205
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
CID 137297794
propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136639304
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
2-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
CID 136950612
4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 137169376
2-[3-[3-[4-(2-methylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169287
2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136950441

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile (CID 136639327) is 2-[1-(5-bromo-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 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile is CS(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCN(c4ccc(Br)cn4)CC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is VIXFOWRGZQRQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN7O3S/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/h2-8,13,16H,9-11,14-15H2,1H3,(H,28,34)(H,30,31).
What are the key properties of 2-[1-(5-bromo-2-pyridinyl)-4-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-4-yl]acetonitrile?
2-[1-(5-bromo-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 582.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-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 136639327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).