2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C25H31N5O4S — CID 137169280

IUPAC2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCC(C)C(C)(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C25H31N5O4S/c1-17(2)24(3,4)35(32,33)19-8-6-18(7-9-19)28-22-21-20(10-14-27-23(21)31)30(29-22)25(12-13-26)11-5-15-34-16-25/h6-10,14,17H,5,11-12,15-16H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyYABMYJXAAVQXOD-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.10
Rot. Bonds7

About 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 137169280) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID137169280
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCC(C)C(C)(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C25H31N5O4S/c1-17(2)24(3,4)35(32,33)19-8-6-18(7-9-19)28-22-21-20(10-14-27-23(21)31)30(29-22)25(12-13-26)11-5-15-34-16-25/h6-10,14,17H,5,11-12,15-16H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyYABMYJXAAVQXOD-UHFFFAOYSA-N
XLogP4.10
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(3R)-3-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 137169286
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-[(3R)-3-[3-(4-tert-butylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxolan-3-yl]acetonitrile
CID 136950612
tert-butyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-3-methylbutanoate
CID 136950650
2-[(3S)-3-[3-[4-(3-methylazetidin-1-yl)sulfonylanilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950578
2-[(3S)-3-[4-oxo-3-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
CID 136950630
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 136950663
ethyl 3-[4-[[1-[(3S)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]-4,4,4-trifluoro-3-hydroxy-2,2-dimethylbutanoate
CID 136950567
2-[1-[3-(4-methylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 137288663
tert-butyl 2-[[4-[[1-[1-(cyanomethyl)cyclopentyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 136950666

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The IUPAC name of 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 137169280) is 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is CC(C)C(C)(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCCOC3)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is YABMYJXAAVQXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-17(2)24(3,4)35(32,33)19-8-6-18(7-9-19)28-22-21-20(10-14-27-23(21)31)30(29-22)25(12-13-26)11-5-15-34-16-25/h6-10,14,17H,5,11-12,15-16H2,1-4H3,(H,27,31)(H,28,29).
What are the key properties of 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 497.62 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(2,3-dimethylbutan-2-ylsulfonyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 137169280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).