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

C26H29Cl2N7O — CID 163586234

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

1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 163586234) has the molecular formula C26H29Cl2N7O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 163586234
• Molecular Formula: C26H29Cl2N7O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: C=C(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CC([C@H]4CCCN([C@H](C)CCO)C4)C3)nc21
• InChI: InChI=1S/C26H29Cl2N7O/c1-16(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/h5-6,10,12,16,18-19,36H,2-4,7-9,13-15H2,1H3/t16-,18+/m1/s1
• InChIKey: GLSFQMNVBWLGTF-AEFFLSMTSA-N
• XLogP: 4.44
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 163586234) is 1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

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

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

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

The InChIKey is GLSFQMNVBWLGTF-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H29Cl2N7O/c1-16(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/h5-6,10,12,16,18-19,36H,2-4,7-9,13-15H2,1H3/t16-,18+/m1/s1.

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

1-[1-(2,4-dichlorophenyl)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 526.47 g/mol, XLogP of 4.44, 7 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)ethenyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 163586234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).