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

C95H96F9N37O7S3 — CID 162079785

IUPAC2-[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
SMILESCCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)C2)CC1.Cc1nccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.N#CCC1(n2ccc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2ccc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(S(=O)(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C26H23F4N9O.C25H23F4N9O2S.C24H25FN10O2S.C20H25N9O2S/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-8-3-17(4-9-37)38-13-25(14-38,5-6-31)39-10-2-16(12-39)21-19-11-35-36-23(19)34-15-33-21;26-20-19(1-7-31-22(20)25(27,28)29)41(39,40)38-9-3-17(4-10-38)36-13-24(14-36,5-6-30)37-8-2-16(12-37)21-18-11-34-35-23(18)33-15-32-21;1-16-21(25)20(2-7-27-16)38(36,37)34-8-3-18(4-9-34)33-13-24(14-33,5-6-26)35-12-17(10-31-35)22-19-11-30-32-23(19)29-15-28-22;1-2-32(30,31)28-7-3-16(4-8-28)27-12-20(13-27,5-6-21)29-11-15(9-25-29)18-17-10-24-26-19(17)23-14-22-18/h1-2,7,10-12,15,17H,3-5,8-9,13-14H2,(H,33,34,35,36);1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,32,33,34,35);2,7,10-12,15,18H,3-5,8-9,13-14H2,1H3,(H,28,29,30,32);9-11,14,16H,2-5,7-8,12-13H2,1H3,(H,22,23,24,26)
InChIKeyZCELDLMHRZSRRN-UHFFFAOYSA-N
MW2135.25 g/mol
LogP9.55
Rot. Bonds23

About 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

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 (PubChem CID 162079785) has the molecular formula C95H96F9N37O7S3 and a molecular weight of 2135.25 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]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.

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]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
PubChem CID162079785
Molecular FormulaC95H96F9N37O7S3
Molecular Weight2135.25 g/mol
Exact Mass2133.73
IUPAC Name2-[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
SMILESCCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)C2)CC1.Cc1nccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.N#CCC1(n2ccc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2ccc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(S(=O)(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIInChI=1S/C26H23F4N9O.C25H23F4N9O2S.C24H25FN10O2S.C20H25N9O2S/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-8-3-17(4-9-37)38-13-25(14-38,5-6-31)39-10-2-16(12-39)21-19-11-35-36-23(19)34-15-33-21;26-20-19(1-7-31-22(20)25(27,28)29)41(39,40)38-9-3-17(4-10-38)36-13-24(14-36,5-6-30)37-8-2-16(12-37)21-18-11-34-35-23(18)33-15-32-21;1-16-21(25)20(2-7-27-16)38(36,37)34-8-3-18(4-9-34)33-13-24(14-33,5-6-26)35-12-17(10-31-35)22-19-11-30-32-23(19)29-15-28-22;1-2-32(30,31)28-7-3-16(4-8-28)27-12-20(13-27,5-6-21)29-11-15(9-25-29)18-17-10-24-26-19(17)23-14-22-18/h1-2,7,10-12,15,17H,3-5,8-9,13-14H2,(H,33,34,35,36);1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,32,33,34,35);2,7,10-12,15,18H,3-5,8-9,13-14H2,1H3,(H,28,29,30,32);9-11,14,16H,2-5,7-8,12-13H2,1H3,(H,22,23,24,26)
InChIKeyZCELDLMHRZSRRN-UHFFFAOYSA-N
XLogP9.55
TPSA542.58 Ų
H-Bond Donors4
H-Bond Acceptors36
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002135.25
LogP ≤ 59.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1036

Analyze 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 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
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
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
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
2-[1-(1-ethylsulfonylpiperidin-4-yl)-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-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]acetonitrile;2-[1-[1-(3-fluoro-2-methylpyridine-4-carbonyl)piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile;2-[1-[1-[(3-fluoro-2-methyl-4-pyridinyl)sulfonyl]piperidin-4-yl]-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 159186125

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]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?
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]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) is 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.
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]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?
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]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 is CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ncc45)cn3)C2)CC1.Cc1nccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ncc56)cn4)C3)CC2)c1F.N#CCC1(n2ccc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2ccc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(S(=O)(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.
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]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?
The InChIKey is ZCELDLMHRZSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N9O.C25H23F4N9O2S.C24H25FN10O2S.C20H25N9O2S/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-8-3-17(4-9-37)38-13-25(14-38,5-6-31)39-10-2-16(12-39)21-19-11-35-36-23(19)34-15-33-21;26-20-19(1-7-31-22(20)25(27,28)29)41(39,40)38-9-3-17(4-10-38)36-13-24(14-36,5-6-30)37-8-2-16(12-37)21-18-11-34-35-23(18)33-15-32-21;1-16-21(25)20(2-7-27-16)38(36,37)34-8-3-18(4-9-34)33-13-24(14-33,5-6-26)35-12-17(10-31-35)22-19-11-30-32-23(19)29-15-28-22;1-2-32(30,31)28-7-3-16(4-8-28)27-12-20(13-27,5-6-21)29-11-15(9-25-29)18-17-10-24-26-19(17)23-14-22-18/h1-2,7,10-12,15,17H,3-5,8-9,13-14H2,(H,33,34,35,36);1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,32,33,34,35);2,7,10-12,15,18H,3-5,8-9,13-14H2,1H3,(H,28,29,30,32);9-11,14,16H,2-5,7-8,12-13H2,1H3,(H,22,23,24,26).
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]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?
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 has a molecular weight of 2135.25 g/mol, XLogP of 9.55, 23 rotatable bonds, 4 hydrogen bond donors, and 36 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]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 is sourced from PubChem (CID 162079785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).