1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C26H28Cl2N6 — CID 134335394

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C
InChIInChI=1S/C26H28Cl2N6/c1-15-11-18(6-9-24(15)33-10-4-5-16(33)2)23-14-30-25-22(13-29)32-34(26(25)31-23)17(3)20-8-7-19(27)12-21(20)28/h6-8,12,14-17,24H,4-5,9-11H2,1-3H3/t15-,16-,17-,24+/m1/s1
InChIKeyHXCOUSZKZHLJDV-AKVMLJAXSA-N
MW495.46 g/mol
LogP6.28
Rot. Bonds4

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134335394) has the molecular formula C26H28Cl2N6 and a molecular weight of 495.46 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134335394
Molecular FormulaC26H28Cl2N6
Molecular Weight495.46 g/mol
Exact Mass494.18
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C
InChIInChI=1S/C26H28Cl2N6/c1-15-11-18(6-9-24(15)33-10-4-5-16(33)2)23-14-30-25-22(13-29)32-34(26(25)31-23)17(3)20-8-7-19(27)12-21(20)28/h6-8,12,14-17,24H,4-5,9-11H2,1-3H3/t15-,16-,17-,24+/m1/s1
InChIKeyHXCOUSZKZHLJDV-AKVMLJAXSA-N
XLogP6.28
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134335394) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1C.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is HXCOUSZKZHLJDV-AKVMLJAXSA-N. The full InChI is InChI=1S/C26H28Cl2N6/c1-15-11-18(6-9-24(15)33-10-4-5-16(33)2)23-14-30-25-22(13-29)32-34(26(25)31-23)17(3)20-8-7-19(27)12-21(20)28/h6-8,12,14-17,24H,4-5,9-11H2,1-3H3/t15-,16-,17-,24+/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 495.46 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-5-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]cyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134335394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).