1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
C104H126Cl8N28O5 — CID 157438981
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](CCO)N1CCC[C@@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](CCO)N1CCC[C@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN([C@@H](C)CCO)C4)C3)nc21
InChIInChI=1S/C26H33Cl2N7O2.3C26H31Cl2N7O/c1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3;3*1-16(7-9-36)33-8-3-4-18(13-33)19-14-34(15-19)24-12-30-25-23(11-29)32-35(26(25)31-24)17(2)21-6-5-20(27)10-22(21)28/h6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36);3*5-6,10,12,16-19,36H,3-4,7-9,13-15H2,1-2H3/t17-,18+;16-,17+,18+;16-,17-,18+;16-,17-,18-/m1011/s1
InChIKeyBRLCBUJNABARSN-DKNAZRETSA-N
MW2131.97 g/mol
LogP18.15
Rot. Bonds28
About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 157438981) has the molecular formula C104H126Cl8N28O5 and a molecular weight of 2131.97 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.
Molecular Properties
| Compound Name | 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate |
|---|---|
| PubChem CID | 157438981 |
| Molecular Formula | C104H126Cl8N28O5 |
| Molecular Weight | 2131.97 g/mol |
| Exact Mass | 2126.80 |
| IUPAC Name | 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate |
| SMILES | COC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](CCO)N1CCC[C@@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](CCO)N1CCC[C@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN([C@@H](C)CCO)C4)C3)nc21 |
| InChI | InChI=1S/C26H33Cl2N7O2.3C26H31Cl2N7O/c1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3;3*1-16(7-9-36)33-8-3-4-18(13-33)19-14-34(15-19)24-12-30-25-23(11-29)32-35(26(25)31-24)17(2)21-6-5-20(27)10-22(21)28/h6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36);3*5-6,10,12,16-19,36H,3-4,7-9,13-15H2,1-2H3/t17-,18+;16-,17+,18+;16-,17-,18+;16-,17-,18-/m1011/s1 |
| InChIKey | BRLCBUJNABARSN-DKNAZRETSA-N |
| XLogP | 18.15 |
| TPSA | 370.71 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 145 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2131.97 |
| LogP ≤ 5 | 18.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (CID 157438981) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is COC(=O)NCCN1CCC[C@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](CCO)N1CCC[C@@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](CCO)N1CCC[C@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@@H]4CCCN([C@@H](C)CCO)C4)C3)nc21.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is BRLCBUJNABARSN-DKNAZRETSA-N. The full InChI is InChI=1S/C26H33Cl2N7O2.3C26H31Cl2N7O/c1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3;3*1-16(7-9-36)33-8-3-4-18(13-33)19-14-34(15-19)24-12-30-25-23(11-29)32-35(26(25)31-24)17(2)21-6-5-20(27)10-22(21)28/h6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36);3*5-6,10,12,16-19,36H,3-4,7-9,13-15H2,1-2H3/t17-,18+;16-,17+,18+;16-,17-,18+;16-,17-,18-/m1011/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 2131.97 g/mol, XLogP of 18.15, 28 rotatable bonds, 4 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-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 157438981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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