1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate

C104H125Cl8F12N27O8S3 — CID 157468151

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate (PubChem CID 157468151) has the molecular formula C104H125Cl8F12N27O8S3 and a molecular weight of 2489.13 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate
• PubChem CID: 157468151
• Molecular Formula: C104H125Cl8F12N27O8S3
• Molecular Weight: 2489.13 g/mol
• Exact Mass: 2483.67
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCCS(C)(=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(CCNS(C)(=O)=O)C4)C3)nc21.COC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
• InChI: InChI=1S/C27H34Cl2F3N7O2S.C26H30Cl2F3N7O2.C26H31Cl2F3N6O2S.C25H30Cl2F3N7O2S/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(19-6-5-18(27)10-20(19)28)38-24-22(23(35-38)26(29,30)31)33-11-21(34-24)37-13-17(14-37)16-4-3-8-36(12-16)9-7-32-25(39)40-2;1-16(20-7-6-19(27)11-21(20)28)37-25-23(24(34-37)26(29,30)31)32-12-22(33-25)36-14-18(15-36)17-5-3-8-35(13-17)9-4-10-40(2,38)39;1-15(19-6-5-18(26)10-20(19)27)37-24-22(23(34-37)25(28,29)30)31-11-21(33-24)36-13-17(14-36)16-4-3-8-35(12-16)9-7-32-40(2,38)39/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3;5-6,10-11,15-17H,3-4,7-9,12-14H2,1-2H3,(H,32,39);6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;5-6,10-11,15-17,32H,3-4,7-9,12-14H2,1-2H3
• InChIKey: BUSGYUUAPLAPHD-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 365.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2489.13
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate (CID 157468151) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate is CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCCS(C)(=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(CCNS(C)(=O)=O)C4)C3)nc21.COC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate?

The InChIKey is BUSGYUUAPLAPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2F3N7O2S.C26H30Cl2F3N7O2.C26H31Cl2F3N6O2S.C25H30Cl2F3N7O2S/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(19-6-5-18(27)10-20(19)28)38-24-22(23(35-38)26(29,30)31)33-11-21(34-24)37-13-17(14-37)16-4-3-8-36(12-16)9-7-32-25(39)40-2;1-16(20-7-6-19(27)11-21(20)28)37-25-23(24(34-37)26(29,30)31)32-12-22(33-25)36-14-18(15-36)17-5-3-8-35(13-17)9-4-10-40(2,38)39;1-15(19-6-5-18(26)10-20(19)27)37-24-22(23(34-37)25(28,29)30)31-11-21(33-24)36-13-17(14-36)16-4-3-8-35(12-16)9-7-32-40(2,38)39/h6-7,11-12,16-19,34H,4-5,8-10,13-15H2,1-3H3;5-6,10-11,15-17H,3-4,7-9,12-14H2,1-2H3,(H,32,39);6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;5-6,10-11,15-17,32H,3-4,7-9,12-14H2,1-2H3.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate?

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate has a molecular weight of 2489.13 g/mol, XLogP of 20.31, 32 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(3-methylsulfonylpropyl)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]methanesulfonamide;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;methyl 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]carbamate is sourced from PubChem (CID 157468151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).