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

C104H126Cl8F3N27O6S3 — CID 160887879

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

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine (PubChem CID 160887879) has the molecular formula C104H126Cl8F3N27O6S3 and a molecular weight of 2287.15 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine
• PubChem CID: 160887879
• Molecular Formula: C104H126Cl8F3N27O6S3
• Molecular Weight: 2287.15 g/mol
• Exact Mass: 2281.70
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCCS(C)(=O)=O)C4)C3)nc21.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12
• InChI: InChI=1S/C26H31Cl2F3N6O2S.C26H27Cl2N9.2C26H34Cl2N6O2S/c1-16(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;2*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/h6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32);2*7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3/t16-,17-;16-,17+;18-,19+;18-,19-/m1111/s1
• InChIKey: SNWLMQKZMLRAGY-WEETXTJFSA-N
• XLogP: 19.30
• TPSA: 355.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2287.15
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine (CID 160887879) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(Cc5cnc[nH]5)C4)C3)nc21.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC([C@@H]4CCCN(CCCS(C)(=O)=O)C4)C3)nc21.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCCS(C)(=O)=O)C4)C3)cnc12.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?

The InChIKey is SNWLMQKZMLRAGY-WEETXTJFSA-N. The full InChI is InChI=1S/C26H31Cl2F3N6O2S.C26H27Cl2N9.2C26H34Cl2N6O2S/c1-16(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;2*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/h6-7,11-12,16-18H,3-5,8-10,13-15H2,1-2H3;4-5,7,9-10,15-18H,2-3,6,11-14H2,1H3,(H,30,32);2*7-8,12-13,18-20H,4-6,9-11,14-16H2,1-3H3/t16-,17-;16-,17+;18-,19+;18-,19-/m1111/s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine has a molecular weight of 2287.15 g/mol, XLogP of 19.30, 30 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3R)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methyl-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-(3-methylsulfonylpropyl)piperidin-3-yl]azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 160887879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).