1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C₂₇H₃₃Cl₂N₇O₂S — CID 134210888

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134210888) has the molecular formula C₂₇H₃₃Cl₂N₇O₂S and a molecular weight of 590.58 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134210888
• Molecular Formula: C₂₇H₃₃Cl₂N₇O₂S
• Molecular Weight: 590.58 g/mol
• Exact Mass: 589.18
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(C5CCS(O)(O)CC5)C4)C3)nc21
• InChI: InChI=1S/C27H33Cl2N7O2S/c1-17(22-5-4-20(28)11-23(22)29)36-27-26(24(12-30)33-36)31-13-25(32-27)35-15-19(16-35)18-3-2-8-34(14-18)21-6-9-39(37,38)10-7-21/h4-5,11,13,17-19,21,37-38H,2-3,6-10,14-16H2,1H3/t17-,18?/m1/s1
• InChIKey: FREUGPNQDWFDFL-QNSVNVJESA-N
• XLogP: 5.68
• TPSA: 114.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134210888) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@H](c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC(C4CCCN(C5CCS(O)(O)CC5)C4)C3)nc21.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

The InChIKey is FREUGPNQDWFDFL-QNSVNVJESA-N. The full InChI is InChI=1S/C27H33Cl2N7O2S/c1-17(22-5-4-20(28)11-23(22)29)36-27-26(24(12-30)33-36)31-13-25(32-27)35-15-19(16-35)18-3-2-8-34(14-18)21-6-9-39(37,38)10-7-21/h4-5,11,13,17-19,21,37-38H,2-3,6-10,14-16H2,1H3/t17-,18?/m1/s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 590.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[1-(1,1-dihydroxythian-4-yl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134210888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134210888 — identifiers, structure, computed properties (public domain)

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