4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)

C106H130Cl8N30O6 — CID 162228404

IUPAC4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)
SMILESCNC(=O)CCCN1CCC[C@@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CNC(=O)CCCN1CCC[C@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/2C27H32Cl2N8O.2C26H33Cl2N7O2/c2*1-17(21-8-7-20(28)11-22(21)29)37-27-26(23(12-30)34-37)32-13-24(33-27)36-15-19(16-36)18-5-3-9-35(14-18)10-4-6-25(38)31-2;2*1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3/h2*7-8,11,13,17-19H,3-6,9-10,14-16H2,1-2H3,(H,31,38);2*6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36)/t17-,18+;3*17-,18-/m1111/s1
InChIKeyZVBQGWLQGIZWAE-PHTLBGGUSA-N
MW2204.03 g/mol
LogP17.69
Rot. Bonds30

About 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)

4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate) (PubChem CID 162228404) has the molecular formula C106H130Cl8N30O6 and a molecular weight of 2204.03 g/mol. Its IUPAC name is 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate).

Molecular Properties

Compound Name4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)
PubChem CID162228404
Molecular FormulaC106H130Cl8N30O6
Molecular Weight2204.03 g/mol
Exact Mass2198.83
IUPAC Name4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)
SMILESCNC(=O)CCCN1CCC[C@@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CNC(=O)CCCN1CCC[C@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChIInChI=1S/2C27H32Cl2N8O.2C26H33Cl2N7O2/c2*1-17(21-8-7-20(28)11-22(21)29)37-27-26(23(12-30)34-37)32-13-24(33-27)36-15-19(16-36)18-5-3-9-35(14-18)10-4-6-25(38)31-2;2*1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3/h2*7-8,11,13,17-19H,3-6,9-10,14-16H2,1-2H3,(H,31,38);2*6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36)/t17-,18+;3*17-,18-/m1111/s1
InChIKeyZVBQGWLQGIZWAE-PHTLBGGUSA-N
XLogP17.69
TPSA382.76 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002204.03
LogP ≤ 517.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Analyze 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate) with MolForge

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Related Compounds

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2S)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-[(2R)-4-hydroxybutan-2-yl]piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;methyl N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 157438981
N-[2-[3-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
CID 134225363
N-[2-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
CID 134225231
4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N,N-dimethylbutanamide
CID 134211235
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134225255
1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3S)-1-propylpiperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134211172
4-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butane-1,1-diol
CID 134341559
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 134211126
3-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propanoic acid;ethane
CID 142279220
3-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-1-ol
CID 134211221
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
N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
CID 134210828

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)?
The IUPAC name of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate) (CID 162228404) is 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate).
What is the SMILES notation for 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)?
The canonical SMILES for 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate) is CNC(=O)CCCN1CCC[C@@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CNC(=O)CCCN1CCC[C@H](C2CN(c3cnc4c(C#N)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.COC(=O)NCCN1CCC[C@@H](C2CN(c3cnc4c(C)nn([C@H](C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.
What is the InChIKey of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)?
The InChIKey is ZVBQGWLQGIZWAE-PHTLBGGUSA-N. The full InChI is InChI=1S/2C27H32Cl2N8O.2C26H33Cl2N7O2/c2*1-17(21-8-7-20(28)11-22(21)29)37-27-26(23(12-30)34-37)32-13-24(33-27)36-15-19(16-36)18-5-3-9-35(14-18)10-4-6-25(38)31-2;2*1-16-24-25(35(32-16)17(2)21-7-6-20(27)11-22(21)28)31-23(12-30-24)34-14-19(15-34)18-5-4-9-33(13-18)10-8-29-26(36)37-3/h2*7-8,11,13,17-19H,3-6,9-10,14-16H2,1-2H3,(H,31,38);2*6-7,11-12,17-19H,4-5,8-10,13-15H2,1-3H3,(H,29,36)/t17-,18+;3*17-,18-/m1111/s1.
What are the key properties of 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate)?
4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate) has a molecular weight of 2204.03 g/mol, XLogP of 17.69, 30 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;4-[(3S)-3-[1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]-N-methylbutanamide;bis(methyl N-[2-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate) is sourced from PubChem (CID 162228404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).