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

C90H95F8N37O7S3 — CID 157177542

About 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

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 (PubChem CID 157177542) has the molecular formula C90H95F8N37O7S3 and a molecular weight of 2055.19 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157177542
• Molecular Formula: C90H95F8N37O7S3
• Molecular Weight: 2055.19 g/mol
• Exact Mass: 2053.72
• IUPAC Name: 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
• SMILES: CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3ccc(-c4ncnc5[nH]ncc45)c3)C2)CC1.CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cnc(-c4ncnc5[nH]ncc45)c3)C2)CC1.N#CCC1(n2cnc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2cnc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(S(=O)(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
• InChI: InChI=1S/C25H22F4N10O.C24H22F4N10O2S.C21H26N8O2S.C20H25N9O2S/c26-19-16(1-6-31-21(19)25(27,28)29)23(40)37-7-2-15(3-8-37)38-11-24(12-38,4-5-30)39-10-18(34-14-39)20-17-9-35-36-22(17)33-13-32-20;25-19-18(1-6-30-21(19)24(26,27)28)41(39,40)38-7-2-15(3-8-38)36-11-23(12-36,4-5-29)37-10-17(33-14-37)20-16-9-34-35-22(16)32-13-31-20;1-2-32(30,31)29-9-4-17(5-10-29)27-13-21(14-27,6-7-22)28-8-3-16(12-28)19-18-11-25-26-20(18)24-15-23-19;1-2-32(30,31)29-7-3-15(4-8-29)27-11-20(12-27,5-6-21)28-10-17(24-14-28)18-16-9-25-26-19(16)23-13-22-18/h1,6,9-10,13-15H,2-4,7-8,11-12H2,(H,32,33,35,36);1,6,9-10,13-15H,2-4,7-8,11-12H2,(H,31,32,34,35);3,8,11-12,15,17H,2,4-6,9-10,13-14H2,1H3,(H,23,24,25,26);9-10,13-15H,2-5,7-8,11-12H2,1H3,(H,22,23,25,26)
• InChIKey: AOENQHDMYLJBKO-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 542.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2055.19
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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)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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3ccc(-c4ncnc5[nH]ncc45)c3)C2)CC1.CCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cnc(-c4ncnc5[nH]ncc45)c3)C2)CC1.N#CCC1(n2cnc(-c3ncnc4[nH]ncc34)c2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1.N#CCC1(n2cnc(-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)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?

The InChIKey is AOENQHDMYLJBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N10O.C24H22F4N10O2S.C21H26N8O2S.C20H25N9O2S/c26-19-16(1-6-31-21(19)25(27,28)29)23(40)37-7-2-15(3-8-37)38-11-24(12-38,4-5-30)39-10-18(34-14-39)20-17-9-35-36-22(17)33-13-32-20;25-19-18(1-6-30-21(19)24(26,27)28)41(39,40)38-7-2-15(3-8-38)36-11-23(12-36,4-5-29)37-10-17(33-14-37)20-16-9-34-35-22(16)32-13-31-20;1-2-32(30,31)29-9-4-17(5-10-29)27-13-21(14-27,6-7-22)28-8-3-16(12-28)19-18-11-25-26-20(18)24-15-23-19;1-2-32(30,31)29-7-3-15(4-8-29)27-11-20(12-27,5-6-21)28-10-17(24-14-28)18-16-9-25-26-19(16)23-13-22-18/h1,6,9-10,13-15H,2-4,7-8,11-12H2,(H,32,33,35,36);1,6,9-10,13-15H,2-4,7-8,11-12H2,(H,31,32,34,35);3,8,11-12,15,17H,2,4-6,9-10,13-14H2,1H3,(H,23,24,25,26);9-10,13-15H,2-5,7-8,11-12H2,1H3,(H,22,23,25,26).

What are the key properties of 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?

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 has a molecular weight of 2055.19 g/mol, XLogP of 8.06, 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)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 is sourced from PubChem (CID 157177542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).