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

C28H35Cl2N7O — CID 134210919

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134210919) has the molecular formula C28H35Cl2N7O and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134210919
• Molecular Formula: C28H35Cl2N7O
• Molecular Weight: 556.54 g/mol
• Exact Mass: 555.23
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN(CCCC(C)(C)O)C4)C3)nc21
• InChI: InChI=1S/C28H35Cl2N7O/c1-18(22-8-7-21(29)12-23(22)30)37-27-26(24(13-31)34-37)32-14-25(33-27)36-16-20(17-36)19-6-4-10-35(15-19)11-5-9-28(2,3)38/h7-8,12,14,18-20,38H,4-6,9-11,15-17H2,1-3H3/t18?,19-/m0/s1
• InChIKey: NNQTUDTYAHOPNK-GGYWPGCISA-N
• XLogP: 5.31
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134210919) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

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

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

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

The InChIKey is NNQTUDTYAHOPNK-GGYWPGCISA-N. The full InChI is InChI=1S/C28H35Cl2N7O/c1-18(22-8-7-21(29)12-23(22)30)37-27-26(24(13-31)34-37)32-14-25(33-27)36-16-20(17-36)19-6-4-10-35(15-19)11-5-9-28(2,3)38/h7-8,12,14,18-20,38H,4-6,9-11,15-17H2,1-3H3/t18?,19-/m0/s1.

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

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 556.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(4-hydroxy-4-methylpentyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134210919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).