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

C25H29Cl2N7O — CID 134325016

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1CO
InChIInChI=1S/C25H29Cl2N7O/c1-15-13-32(9-7-22(15)33-8-3-4-18(33)14-35)23-12-29-24-21(11-28)31-34(25(24)30-23)16(2)19-6-5-17(26)10-20(19)27/h5-6,10,12,15-16,18,22,35H,3-4,7-9,13-14H2,1-2H3/t15-,16-,18+,22+/m1/s1
InChIKeyMFJMECBECSYCCV-LVOOAJGHSA-N
MW514.46 g/mol
LogP4.29
Rot. Bonds5

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

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 134325016) has the molecular formula C25H29Cl2N7O and a molecular weight of 514.46 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID134325016
Molecular FormulaC25H29Cl2N7O
Molecular Weight514.46 g/mol
Exact Mass513.18
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1CO
InChIInChI=1S/C25H29Cl2N7O/c1-15-13-32(9-7-22(15)33-8-3-4-18(33)14-35)23-12-29-24-21(11-28)31-34(25(24)30-23)16(2)19-6-5-17(26)10-20(19)27/h5-6,10,12,15-16,18,22,35H,3-4,7-9,13-14H2,1-2H3/t15-,16-,18+,22+/m1/s1
InChIKeyMFJMECBECSYCCV-LVOOAJGHSA-N
XLogP4.29
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 134325016) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CC[C@@H]1N1CCC[C@H]1CO.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is MFJMECBECSYCCV-LVOOAJGHSA-N. The full InChI is InChI=1S/C25H29Cl2N7O/c1-15-13-32(9-7-22(15)33-8-3-4-18(33)14-35)23-12-29-24-21(11-28)31-34(25(24)30-23)16(2)19-6-5-17(26)10-20(19)27/h5-6,10,12,15-16,18,22,35H,3-4,7-9,13-14H2,1-2H3/t15-,16-,18+,22+/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 514.46 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R,4S)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 134325016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).