1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C26H28Cl2N6O — CID 134339280

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134339280) has the molecular formula C26H28Cl2N6O and a molecular weight of 511.46 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• PubChem CID: 134339280
• Molecular Formula: C26H28Cl2N6O
• Molecular Weight: 511.46 g/mol
• Exact Mass: 510.17
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
• SMILES: C[C@@H]1C=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCC1CO
• InChI: InChI=1S/C26H28Cl2N6O/c1-15-10-17(5-8-24(15)33-9-3-4-19(33)14-35)23-13-30-25-22(12-29)32-34(26(25)31-23)16(2)20-7-6-18(27)11-21(20)28/h6-7,10-11,13,15-16,19,24,35H,3-5,8-9,14H2,1-2H3/t15-,16-,19?,24?/m1/s1
• InChIKey: OCVKUUWYANVQFV-YMDZDTCWSA-N
• XLogP: 5.25
• TPSA: 90.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134339280) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

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

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@@H]1C=C(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCCC1CO.

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

The InChIKey is OCVKUUWYANVQFV-YMDZDTCWSA-N. The full InChI is InChI=1S/C26H28Cl2N6O/c1-15-10-17(5-8-24(15)33-9-3-4-19(33)14-35)23-13-30-25-22(12-29)32-34(26(25)31-23)16(2)20-7-6-18(27)11-21(20)28/h6-7,10-11,13,15-16,19,24,35H,3-5,8-9,14H2,1-2H3/t15-,16-,19?,24?/m1/s1.

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

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 511.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134339280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).