4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

C20H20F2N6O3S — CID 137281889

IUPAC4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C[C@H](C#N)[C@H]3CC3(F)F)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H20F2N6O3S/c1-27(2)32(30,31)14-5-3-13(4-6-14)25-18-17-16(7-8-24-19(17)29)28(26-18)11-12(10-23)15-9-20(15,21)22/h3-8,12,15H,9,11H2,1-2H3,(H,24,29)(H,25,26)/t12-,15+/m0/s1
InChIKeyYQNSHJVUVAMLPG-SWLSCSKDSA-N
MW462.48 g/mol
LogP2.51
Rot. Bonds7

About 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 137281889) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID137281889
Molecular FormulaC20H20F2N6O3S
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC Name4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(Nc2nn(C[C@H](C#N)[C@H]3CC3(F)F)c3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C20H20F2N6O3S/c1-27(2)32(30,31)14-5-3-13(4-6-14)25-18-17-16(7-8-24-19(17)29)28(26-18)11-12(10-23)15-9-20(15,21)22/h3-8,12,15H,9,11H2,1-2H3,(H,24,29)(H,25,26)/t12-,15+/m0/s1
InChIKeyYQNSHJVUVAMLPG-SWLSCSKDSA-N
XLogP2.51
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

4-[[1-[(2S)-1-cyanopropan-2-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639322
4-[[1-[4-(cyanomethyl)piperidin-4-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 136639205
4-[[1-[(3R)-3-(cyanomethyl)oxan-3-yl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 137169376
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
3-[3-[4-(1-amino-2,2,2-trifluoroethyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]propanenitrile
CID 137288623
2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136950441
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
ethyl 2-[[4-[[1-(cyclopropylmethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonyl-methylamino]-2-methylpropanoate
CID 137310314
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996
[(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137091316
2-[1-[3-(4-methylsulfonylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]cyclopentyl]acetonitrile
CID 136950607
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 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 137281889) is 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(Nc2nn(C[C@H](C#N)[C@H]3CC3(F)F)c3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YQNSHJVUVAMLPG-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c1-27(2)32(30,31)14-5-3-13(4-6-14)25-18-17-16(7-8-24-19(17)29)28(26-18)11-12(10-23)15-9-20(15,21)22/h3-8,12,15H,9,11H2,1-2H3,(H,24,29)(H,25,26)/t12-,15+/m0/s1.
What are the key properties of 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 462.48 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2R)-2-cyano-2-[(1R)-2,2-difluorocyclopropyl]ethyl]-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137281889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).