6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride

C131H179Cl14F3N30O3 — CID 162234534

About 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride

6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride (PubChem CID 162234534) has the molecular formula C131H179Cl14F3N30O3 and a molecular weight of 2775.42 g/mol. Its IUPAC name is 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride.

Molecular Properties

• Compound Name: 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride
• PubChem CID: 162234534
• Molecular Formula: C131H179Cl14F3N30O3
• Molecular Weight: 2775.42 g/mol
• Exact Mass: 2767.04
• IUPAC Name: 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride
• SMILES: C.C.C.C.CC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC4)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCCC4)[C@@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCCC4)[C@H](C)C3)cnc12.Cl.Cl.Cl.Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32Cl2N6O.2C26H34Cl2N6.C24H30Cl2N6.C23H28Cl2N6.C2HF3O2.4CH4.4ClH/c1-16-15-33(12-9-22(16)32-10-5-4-6-11-32)23-14-29-25-24(18(3)35)31-34(26(25)30-23)17(2)20-8-7-19(27)13-21(20)28;2*1-17-16-33(13-10-23(17)32-11-6-4-5-7-12-32)24-15-29-25-18(2)31-34(26(25)30-24)19(3)21-9-8-20(27)14-22(21)28;1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26;1-14-13-30(10-7-20(14)29-8-4-9-29)21-12-26-22-15(2)28-31(23(22)27-21)16(3)18-6-5-17(24)11-19(18)25;3-2(4,5)1(6)7;;;;;;;;/h7-8,13-14,16-17,22H,4-6,9-12,15H2,1-3H3;2*8-9,14-15,17,19,23H,4-7,10-13,16H2,1-3H3;6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3;5-6,11-12,14,16,20H,4,7-10,13H2,1-3H3;(H,6,7);4*1H4;4*1H/t16?,17-,22?;17-,19+,23?;17-,19-,23?;15-,17-,21?;14-,16-,20?;;;;;;;;;/m10111........./s1
• InChIKey: GHIGLXGTKSGRPG-NPXSYISOSA-N
• XLogP: 33.13
• TPSA: 304.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2775.42
LogP ≤ 5	33.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride?

The IUPAC name of 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride (CID 162234534) is 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride.

What is the SMILES notation for 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride?

The canonical SMILES for 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride is C.C.C.C.CC(=O)c1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCC4)C(C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC4)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCC4)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCCC4)[C@@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCCCCC4)[C@H](C)C3)cnc12.Cl.Cl.Cl.Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride?

The InChIKey is GHIGLXGTKSGRPG-NPXSYISOSA-N. The full InChI is InChI=1S/C26H32Cl2N6O.2C26H34Cl2N6.C24H30Cl2N6.C23H28Cl2N6.C2HF3O2.4CH4.4ClH/c1-16-15-33(12-9-22(16)32-10-5-4-6-11-32)23-14-29-25-24(18(3)35)31-34(26(25)30-23)17(2)20-8-7-19(27)13-21(20)28;2*1-17-16-33(13-10-23(17)32-11-6-4-5-7-12-32)24-15-29-25-18(2)31-34(26(25)30-24)19(3)21-9-8-20(27)14-22(21)28;1-15-14-31(11-8-21(15)30-9-4-5-10-30)22-13-27-23-16(2)29-32(24(23)28-22)17(3)19-7-6-18(25)12-20(19)26;1-14-13-30(10-7-20(14)29-8-4-9-29)21-12-26-22-15(2)28-31(23(22)27-21)16(3)18-6-5-17(24)11-19(18)25;3-2(4,5)1(6)7;;;;;;;;/h7-8,13-14,16-17,22H,4-6,9-12,15H2,1-3H3;2*8-9,14-15,17,19,23H,4-7,10-13,16H2,1-3H3;6-7,12-13,15,17,21H,4-5,8-11,14H2,1-3H3;5-6,11-12,14,16,20H,4,7-10,13H2,1-3H3;(H,6,7);4*1H4;4*1H/t16?,17-,22?;17-,19+,23?;17-,19-,23?;15-,17-,21?;14-,16-,20?;;;;;;;;;/m10111........./s1.

What are the key properties of 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride?

6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride has a molecular weight of 2775.42 g/mol, XLogP of 33.13, 21 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azepan-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;6-[(3R)-4-(azetidin-1-yl)-3-methylpiperidin-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[(3R)-3-methyl-4-pyrrolidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(3-methyl-4-piperidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyrazin-3-yl]ethanone;methane;2,2,2-trifluoroacetic acid;tetrahydrochloride is sourced from PubChem (CID 162234534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).