2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C94H97F6N39O6S2 — CID 158293078

IUPAC2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CCC(N2CC(C(F)C#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)C2)CC1.Cc1nccc(C(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.Cc1nccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.Cc1nccc(S(=O)(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F
InChIInChI=1S/C25H24F2N10O.C25H25FN10O.C24H24F2N10O2S.C20H24FN9O2S/c1-15-21(27)18(2-5-29-15)24(38)35-6-3-17(4-7-35)36-12-25(13-36,20(26)8-28)37-11-16(9-33-37)22-19-10-32-34-23(19)31-14-30-22;1-16-21(26)19(2-7-28-16)24(37)34-8-3-18(4-9-34)35-13-25(14-35,5-6-27)36-12-17(10-32-36)22-20-11-31-33-23(20)30-15-29-22;1-15-21(26)19(2-5-28-15)39(37,38)35-6-3-17(4-7-35)34-12-24(13-34,20(25)8-27)36-11-16(9-32-36)22-18-10-31-33-23(18)30-14-29-22;1-2-33(31,32)29-5-3-15(4-6-29)28-11-20(12-28,17(21)7-22)30-10-14(8-26-30)18-16-9-25-27-19(16)24-13-23-18/h2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,30,31,32,34);2,7,10-12,15,18H,3-5,8-9,13-14H2,1H3,(H,29,30,31,33);2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,29,30,31,33);8-10,13,15,17H,2-6,11-12H2,1H3,(H,23,24,25,27)
InChIKeyGLOYCZLXAITDSV-UHFFFAOYSA-N
MW2047.20 g/mol
LogP7.21
Rot. Bonds22

About 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 158293078) has the molecular formula C94H97F6N39O6S2 and a molecular weight of 2047.20 g/mol. Its IUPAC name is 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID158293078
Molecular FormulaC94H97F6N39O6S2
Molecular Weight2047.20 g/mol
Exact Mass2045.78
IUPAC Name2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CCC(N2CC(C(F)C#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)C2)CC1.Cc1nccc(C(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.Cc1nccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.Cc1nccc(S(=O)(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F
InChIInChI=1S/C25H24F2N10O.C25H25FN10O.C24H24F2N10O2S.C20H24FN9O2S/c1-15-21(27)18(2-5-29-15)24(38)35-6-3-17(4-7-35)36-12-25(13-36,20(26)8-28)37-11-16(9-33-37)22-19-10-32-34-23(19)31-14-30-22;1-16-21(26)19(2-7-28-16)24(37)34-8-3-18(4-9-34)35-13-25(14-35,5-6-27)36-12-17(10-32-36)22-20-11-31-33-23(20)30-15-29-22;1-15-21(26)19(2-5-28-15)39(37,38)35-6-3-17(4-7-35)34-12-24(13-34,20(25)8-27)36-11-16(9-32-36)22-18-10-31-33-23(18)30-14-29-22;1-2-33(31,32)29-5-3-15(4-6-29)28-11-20(12-28,17(21)7-22)30-10-14(8-26-30)18-16-9-25-27-19(16)24-13-23-18/h2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,30,31,32,34);2,7,10-12,15,18H,3-5,8-9,13-14H2,1H3,(H,29,30,31,33);2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,29,30,31,33);8-10,13,15,17H,2-6,11-12H2,1H3,(H,23,24,25,27)
InChIKeyGLOYCZLXAITDSV-UHFFFAOYSA-N
XLogP7.21
TPSA551.29 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.20
LogP ≤ 57.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Analyze 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2,2-bis[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 87396531
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile
CID 157177542
tris(carbon dioxide);tris(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);tris(pentanoic acid)
CID 158925677
carbon dioxide;bis(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);methane;pentanoic acid
CID 159301110
carbon dioxide;bis(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);pentanoic acid
CID 161248251
bis(carbon dioxide);bis(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);bis(pentanoic acid)
CID 161505526
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]sulfonyl]piperidin-4-yl]-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 162079785
carbon dioxide;bis(2-[1-[1-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile);methane;pentanoic acid
CID 162205729
2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-[1-propanoyl-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)imidazol-1-yl]azetidin-3-yl]acetonitrile
CID 157339151
2-[1-(benzenesulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-benzoyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-butylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-propylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 157467934
cyclopropyl-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]methanone;2-[1-ethylsulfonyl-3-[3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-ethylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;N-[[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylidene-oxo-lambda6-sulfanyl]-N-methylmethanamine;1-[3-(isocyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]propan-1-one
CID 159095442
(4S)-4-(diethylamino)-1-[2-[(2S)-2-[3-(methyl-methylidene-oxo-lambda6-sulfanyl)azetidine-1-carbonyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;N-[1-[(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carbonyl]azetidin-3-yl]methanesulfonamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N,N-dimethylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-(2-fluoroethyl)azetidine-2-carboxamide;4-(dimethylamino)-1-[2-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]butan-1-one
CID 159122287

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 158293078) is 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CCC(N2CC(C(F)C#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)C2)CC1.Cc1nccc(C(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.Cc1nccc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.Cc1nccc(S(=O)(=O)N2CCC(N3CC(C(F)C#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.
What is the InChIKey of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is GLOYCZLXAITDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N10O.C25H25FN10O.C24H24F2N10O2S.C20H24FN9O2S/c1-15-21(27)18(2-5-29-15)24(38)35-6-3-17(4-7-35)36-12-25(13-36,20(26)8-28)37-11-16(9-33-37)22-19-10-32-34-23(19)31-14-30-22;1-16-21(26)19(2-7-28-16)24(37)34-8-3-18(4-9-34)35-13-25(14-35,5-6-27)36-12-17(10-32-36)22-20-11-31-33-23(20)30-15-29-22;1-15-21(26)19(2-5-28-15)39(37,38)35-6-3-17(4-7-35)34-12-24(13-34,20(25)8-27)36-11-16(9-32-36)22-18-10-31-33-23(18)30-14-29-22;1-2-33(31,32)29-5-3-15(4-6-29)28-11-20(12-28,17(21)7-22)30-10-14(8-26-30)18-16-9-25-27-19(16)24-13-23-18/h2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,30,31,32,34);2,7,10-12,15,18H,3-5,8-9,13-14H2,1H3,(H,29,30,31,33);2,5,9-11,14,17,20H,3-4,6-7,12-13H2,1H3,(H,29,30,31,33);8-10,13,15,17H,2-6,11-12H2,1H3,(H,23,24,25,27).
What are the key properties of 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 2047.20 g/mol, XLogP of 7.21, 22 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]-2-fluoroacetonitrile;2-fluoro-2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-fluoro-2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 158293078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).