1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide

C106H128Cl8F6N28O6S3 — CID 158955780

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)N1CCCC(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(Cc5cnc[nH]5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCCS(C)(=O)=O)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12
InChIInChI=1S/C28H36Cl2F3N7O2S.C26H31Cl2F3N6O2S.C26H27Cl2N9.C26H34Cl2N6O2S/c1-16(2)43(41,42)35-11-17(3)38-9-5-6-19(13-38)20-14-39(15-20)24-12-34-25-26(28(31,32)33)37-40(27(25)36-24)18(4)22-8-7-21(29)10-23(22)30;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;1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20;1-17-25-26(34(31-17)18(2)22-8-7-21(27)12-23(22)28)30-24(13-29-25)33-15-20(16-33)19-6-4-9-32(14-19)10-5-11-37(3,35)36/h7-8,10,12,16-20,35H,5-6,9,11,13-15H2,1-4H3;6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32);7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3
InChIKeyJLZHETMXTRYIIM-UHFFFAOYSA-N
MW2384.19 g/mol
LogP20.29
Rot. Bonds31

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide (PubChem CID 158955780) has the molecular formula C106H128Cl8F6N28O6S3 and a molecular weight of 2384.19 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide
PubChem CID158955780
Molecular FormulaC106H128Cl8F6N28O6S3
Molecular Weight2384.19 g/mol
Exact Mass2378.71
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)N1CCCC(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(Cc5cnc[nH]5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCCS(C)(=O)=O)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12
InChIInChI=1S/C28H36Cl2F3N7O2S.C26H31Cl2F3N6O2S.C26H27Cl2N9.C26H34Cl2N6O2S/c1-16(2)43(41,42)35-11-17(3)38-9-5-6-19(13-38)20-14-39(15-20)24-12-34-25-26(28(31,32)33)37-40(27(25)36-24)18(4)22-8-7-21(29)10-23(22)30;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;1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20;1-17-25-26(34(31-17)18(2)22-8-7-21(27)12-23(22)28)30-24(13-29-25)33-15-20(16-33)19-6-4-9-32(14-19)10-5-11-37(3,35)36/h7-8,10,12,16-20,35H,5-6,9,11,13-15H2,1-4H3;6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32);7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3
InChIKeyJLZHETMXTRYIIM-UHFFFAOYSA-N
XLogP20.29
TPSA367.24 Ų
H-Bond Donors2
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002384.19
LogP ≤ 520.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1032

Analyze 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide (CID 158955780) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide is CC(CNS(=O)(=O)C(C)C)N1CCCC(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(Cc5cnc[nH]5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(CCCS(C)(=O)=O)C4)C3)nc21.Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CC(C4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide?
The InChIKey is JLZHETMXTRYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2F3N7O2S.C26H31Cl2F3N6O2S.C26H27Cl2N9.C26H34Cl2N6O2S/c1-16(2)43(41,42)35-11-17(3)38-9-5-6-19(13-38)20-14-39(15-20)24-12-34-25-26(28(31,32)33)37-40(27(25)36-24)18(4)22-8-7-21(29)10-23(22)30;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;1-16(21-5-4-19(27)7-22(21)28)37-26-25(23(8-29)34-37)31-10-24(33-26)36-12-18(13-36)17-3-2-6-35(11-17)14-20-9-30-15-32-20;1-17-25-26(34(31-17)18(2)22-8-7-21(27)12-23(22)28)30-24(13-29-25)33-15-20(16-33)19-6-4-9-32(14-19)10-5-11-37(3,35)36/h7-8,10,12,16-20,35H,5-6,9,11,13-15H2,1-4H3;6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32);7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide?
1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide has a molecular weight of 2384.19 g/mol, XLogP of 20.29, 31 rotatable bonds, 2 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-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;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]propyl]propane-2-sulfonamide is sourced from PubChem (CID 158955780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).