1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C28H32Cl2N6O — CID 155557193

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-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(C)(C)O
InChIInChI=1S/C28H32Cl2N6O/c1-16-12-18(7-10-24(16)35-11-5-6-25(35)28(3,4)37)23-15-32-26-22(14-31)34-36(27(26)33-23)17(2)20-9-8-19(29)13-21(20)30/h7-9,13,15-17,24-25,37H,5-6,10-12H2,1-4H3/t16-,17-,24+,25+/m1/s1
InChIKeySMHHJJVPINEKAG-NXIIPSDBSA-N
MW539.51 g/mol
LogP6.03
Rot. Bonds5

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 155557193) has the molecular formula C28H32Cl2N6O and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID155557193
Molecular FormulaC28H32Cl2N6O
Molecular Weight539.51 g/mol
Exact Mass538.20
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-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(C)(C)O
InChIInChI=1S/C28H32Cl2N6O/c1-16-12-18(7-10-24(16)35-11-5-6-25(35)28(3,4)37)23-15-32-26-22(14-31)34-36(27(26)33-23)17(2)20-9-8-19(29)13-21(20)30/h7-9,13,15-17,24-25,37H,5-6,10-12H2,1-4H3/t16-,17-,24+,25+/m1/s1
InChIKeySMHHJJVPINEKAG-NXIIPSDBSA-N
XLogP6.03
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile with MolForge

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Related Compounds

CCR4 antagonist 2
CID 134324842
Flx475
CID 134210715
4-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butanoic acid
CID 134210768
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]propanoic acid
CID 134210898
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[3-[(3R)-1-(1H-imidazol-5-ylmethyl)piperidin-3-yl]azetidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210933
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]ethanol
CID 134211185
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
CCR4 antagonist 3
CID 134225255
6-[(4S,5R)-4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134324770
US10246462, Example 13
CID 134324891
US10246462, Example 20
CID 134324973
US10246462, Example 10
CID 134324996

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 155557193) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-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)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-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(C)(C)O.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is SMHHJJVPINEKAG-NXIIPSDBSA-N. The full InChI is InChI=1S/C28H32Cl2N6O/c1-16-12-18(7-10-24(16)35-11-5-6-25(35)28(3,4)37)23-15-32-26-22(14-31)34-36(27(26)33-23)17(2)20-9-8-19(29)13-21(20)30/h7-9,13,15-17,24-25,37H,5-6,10-12H2,1-4H3/t16-,17-,24+,25+/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 539.51 g/mol, XLogP of 6.03, 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-[(4S,5R)-4-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 155557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).