3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide

C105H123Cl8F9N30O5S2 — CID 161379491

About 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide

3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide (PubChem CID 161379491) has the molecular formula C105H123Cl8F9N30O5S2 and a molecular weight of 2404.08 g/mol. Its IUPAC name is 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
• PubChem CID: 161379491
• Molecular Formula: C105H123Cl8F9N30O5S2
• Molecular Weight: 2404.08 g/mol
• Exact Mass: 2398.71
• IUPAC Name: 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(CCCS(N)(=O)=O)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(Cc5cnc[nH]5)C4)C3)nc21
• InChI: InChI=1S/C27H34Cl2F3N7O2S.C27H32Cl2F3N7O.C26H27Cl2F3N8.C25H30Cl2N8O2S/c1-16(2)42(40,41)34-8-10-37-9-4-5-18(13-37)19-14-38(15-19)23-12-33-24-25(27(30,31)32)36-39(26(24)35-23)17(3)21-7-6-20(28)11-22(21)29;1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29;1-15(20-5-4-18(27)7-21(20)28)39-25-23(24(36-39)26(29,30)31)33-9-22(35-25)38-11-17(12-38)16-3-2-6-37(10-16)13-19-8-32-14-34-19;1-16(20-6-5-19(26)10-21(20)27)35-25-24(22(11-28)32-35)30-12-23(31-25)34-14-18(15-34)17-4-2-7-33(13-17)8-3-9-38(29,36)37/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3;6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40);4-5,7-9,14-17H,2-3,6,10-13H2,1H3,(H,32,34);5-6,10,12,16-18H,2-4,7-9,13-15H2,1H3,(H2,29,36,37)
• InChIKey: VRNMARVNXFKUGP-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 388.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2404.08
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?

The IUPAC name of 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide (CID 161379491) is 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide.

What is the SMILES notation for 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?

The canonical SMILES for 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide is CC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(CCCS(N)(=O)=O)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCNS(=O)(=O)C(C)C)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(Cc5cnc[nH]5)C4)C3)nc21.

What is the InChIKey of 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?

The InChIKey is VRNMARVNXFKUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2F3N7O2S.C27H32Cl2F3N7O.C26H27Cl2F3N8.C25H30Cl2N8O2S/c1-16(2)42(40,41)34-8-10-37-9-4-5-18(13-37)19-14-38(15-19)23-12-33-24-25(27(30,31)32)36-39(26(24)35-23)17(3)21-7-6-20(28)11-22(21)29;1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29;1-15(20-5-4-18(27)7-21(20)28)39-25-23(24(36-39)26(29,30)31)33-9-22(35-25)38-11-17(12-38)16-3-2-6-37(10-16)13-19-8-32-14-34-19;1-16(20-6-5-19(26)10-21(20)27)35-25-24(22(11-28)32-35)30-12-23(31-25)34-14-18(15-34)17-4-2-7-33(13-17)8-3-9-38(29,36)37/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3;6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40);4-5,7-9,14-17H,2-3,6,10-13H2,1H3,(H,32,34);5-6,10,12,16-18H,2-4,7-9,13-15H2,1H3,(H2,29,36,37).

What are the key properties of 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide?

3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide has a molecular weight of 2404.08 g/mol, XLogP of 19.94, 30 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propane-1-sulfonamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]propane-2-sulfonamide;N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 161379491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).