1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide

C108H125Cl8F6N31O5S — CID 157311800

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide (PubChem CID 157311800) has the molecular formula C108H125Cl8F6N31O5S and a molecular weight of 2367.08 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide
• PubChem CID: 157311800
• Molecular Formula: C108H125Cl8F6N31O5S
• Molecular Weight: 2367.08 g/mol
• Exact Mass: 2361.76
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide
• SMILES: CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(C)C(=O)NCCN1CCCC(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(CCS(=O)(=O)N5CCOCC5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(Cc5ccn[nH]5)C4)C3)nc21
• InChI: InChI=1S/C28H34Cl2F3N7O.C28H34Cl2N8O3S.C26H30Cl2F3N7O.C26H27Cl2N9/c1-16(2)27(41)34-8-10-38-9-4-5-18(13-38)19-14-39(15-19)23-12-35-24-25(28(31,32)33)37-40(26(24)36-23)17(3)21-7-6-20(29)11-22(21)30;1-19(23-5-4-22(29)13-24(23)30)38-28-27(25(14-31)34-38)32-15-26(33-28)36-17-21(18-36)20-3-2-6-35(16-20)9-12-42(39,40)37-7-10-41-11-8-37;1-15(20-6-5-19(27)10-21(20)28)38-25-23(24(35-38)26(29,30)31)33-11-22(34-25)37-13-18(14-37)17-4-3-8-36(12-17)9-7-32-16(2)39;1-16(21-5-4-19(27)9-22(21)28)37-26-25(23(10-29)34-37)30-11-24(32-26)36-13-18(14-36)17-3-2-8-35(12-17)15-20-6-7-31-33-20/h6-7,11-12,16-19H,4-5,8-10,13-15H2,1-3H3,(H,34,41);4-5,13,15,19-21H,2-3,6-12,16-18H2,1H3;5-6,10-11,15,17-18H,3-4,7-9,12-14H2,1-2H3,(H,32,39);4-7,9,11,16-18H,2-3,8,12-15H2,1H3,(H,31,33)
• InChIKey: BDCXLIBBWLLRNK-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 381.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.08
LogP ≤ 5	18.84
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-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide (CID 157311800) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide is CC(=O)NCCN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(C)C(=O)NCCN1CCCC(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(CCS(=O)(=O)N5CCOCC5)C4)C3)nc21.CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(Cc5ccn[nH]5)C4)C3)nc21.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide?

The InChIKey is BDCXLIBBWLLRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2F3N7O.C28H34Cl2N8O3S.C26H30Cl2F3N7O.C26H27Cl2N9/c1-16(2)27(41)34-8-10-38-9-4-5-18(13-38)19-14-39(15-19)23-12-35-24-25(28(31,32)33)37-40(26(24)36-23)17(3)21-7-6-20(29)11-22(21)30;1-19(23-5-4-22(29)13-24(23)30)38-28-27(25(14-31)34-38)32-15-26(33-28)36-17-21(18-36)20-3-2-6-35(16-20)9-12-42(39,40)37-7-10-41-11-8-37;1-15(20-6-5-19(27)10-21(20)28)38-25-23(24(35-38)26(29,30)31)33-11-22(34-25)37-13-18(14-37)17-4-3-8-36(12-17)9-7-32-16(2)39;1-16(21-5-4-19(27)9-22(21)28)37-26-25(23(10-29)34-37)30-11-24(32-26)36-13-18(14-36)17-3-2-8-35(12-17)15-20-6-7-31-33-20/h6-7,11-12,16-19H,4-5,8-10,13-15H2,1-3H3,(H,34,41);4-5,13,15,19-21H,2-3,6-12,16-18H2,1H3;5-6,10-11,15,17-18H,3-4,7-9,12-14H2,1-2H3,(H,32,39);4-7,9,11,16-18H,2-3,8,12-15H2,1H3,(H,31,33).

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide?

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide has a molecular weight of 2367.08 g/mol, XLogP of 18.84, 29 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-(2-morpholin-4-ylsulfonylethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;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]acetamide;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]-2-methylpropanamide is sourced from PubChem (CID 157311800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).