(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride

C134H175Cl13F6N32O11 — CID 158196522

IUPAC(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride
SMILESC.C.C.C.C.C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1C(=O)O.C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CO.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@H](C)C3)cnc12.Cl.Cl.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27Cl2N7O2.C25H29Cl2N7O.C25H30Cl2N6O2.2C25H32Cl2N6O.2C2HF3O2.5CH4.3ClH/c1-14-13-32(9-7-20(14)33-8-3-4-21(33)25(35)36)22-12-29-23-19(11-28)31-34(24(23)30-22)15(2)17-6-5-16(26)10-18(17)27;1-15-13-32(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;1-14-13-31(10-8-20(14)32-9-4-5-21(32)25(34)35)22-12-28-23-15(2)30-33(24(23)29-22)16(3)18-7-6-17(26)11-19(18)27;2*1-15-13-31(10-8-22(15)32-9-4-5-19(32)14-34)23-12-28-24-16(2)30-33(25(24)29-23)17(3)20-7-6-18(26)11-21(20)27;2*3-2(4,5)1(6)7;;;;;;;;/h5-6,10,12,14-15,20-21H,3-4,7-9,13H2,1-2H3,(H,35,36);5-6,10,12,15-16,18,22,35H,3-4,7-9,13-14H2,1-2H3;6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);2*6-7,11-12,15,17,19,22,34H,4-5,8-10,13-14H2,1-3H3;2*(H,6,7);5*1H4;3*1H/t14-,15-,20?,21+;15-,16-,18+,22?;14-,16-,20?,21+;15-,17+,19-,22?;15-,17-,19+,22?;;;;;;;;;;/m11101........../s1
InChIKeyZFQBMAYJHIZLHK-CYQVOQPBSA-N
MW2984.96 g/mol
LogP28.64
Rot. Bonds25

About (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride

(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride (PubChem CID 158196522) has the molecular formula C134H175Cl13F6N32O11 and a molecular weight of 2984.96 g/mol. Its IUPAC name is (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride.

Molecular Properties

Compound Name(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride
PubChem CID158196522
Molecular FormulaC134H175Cl13F6N32O11
Molecular Weight2984.96 g/mol
Exact Mass2977.00
IUPAC Name(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride
SMILESC.C.C.C.C.C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1C(=O)O.C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CO.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@H](C)C3)cnc12.Cl.Cl.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27Cl2N7O2.C25H29Cl2N7O.C25H30Cl2N6O2.2C25H32Cl2N6O.2C2HF3O2.5CH4.3ClH/c1-14-13-32(9-7-20(14)33-8-3-4-21(33)25(35)36)22-12-29-23-19(11-28)31-34(24(23)30-22)15(2)17-6-5-16(26)10-18(17)27;1-15-13-32(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;1-14-13-31(10-8-20(14)32-9-4-5-21(32)25(34)35)22-12-28-23-15(2)30-33(24(23)29-22)16(3)18-7-6-17(26)11-19(18)27;2*1-15-13-31(10-8-22(15)32-9-4-5-19(32)14-34)23-12-28-24-16(2)30-33(25(24)29-23)17(3)20-7-6-18(26)11-21(20)27;2*3-2(4,5)1(6)7;;;;;;;;/h5-6,10,12,14-15,20-21H,3-4,7-9,13H2,1-2H3,(H,35,36);5-6,10,12,15-16,18,22,35H,3-4,7-9,13-14H2,1-2H3;6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);2*6-7,11-12,15,17,19,22,34H,4-5,8-10,13-14H2,1-3H3;2*(H,6,7);5*1H4;3*1H/t14-,15-,20?,21+;15-,16-,18+,22?;14-,16-,20?,21+;15-,17+,19-,22?;15-,17-,19+,22?;;;;;;;;;;/m11101........../s1
InChIKeyZFQBMAYJHIZLHK-CYQVOQPBSA-N
XLogP28.64
TPSA507.87 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds25
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002984.96
LogP ≤ 528.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Analyze (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

US10246462, Example 35
CID 134325223
(2S,4R)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325147
(2S,4R)-1-[(3R,4S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]-4-hydroxypyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325155
(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325222
(2S)-1-[(3R,4S)-1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325226
(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325268
(2S)-1-[(3R,4S)-1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 134325271
(2S)-1-[(3R,4S)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 134339333
(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-[(2,2,2-trifluoroacetyl)oxymethyl]piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 134339337
3-[1-[1-[1-[2-[5-(2-Carboxyethyl)-1-[1-[1-[2-[5-(2-carboxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(4-chloro-2-fluorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
CID 134341282
3-[4-[2-[6-[4-[2-(2-Carboxy-2-fluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[2-[5-(2-carboxy-2-hydroxyethyl)-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-3-yl]-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]-2,2-difluoropropanoic acid
CID 134341288
3-[4-[2-[6-[4-[4-[2-[6-[4-[2-(2-Carboxy-2,2-difluoroethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-2-(2-carboxy-2-hydroxyethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]butanoic acid
CID 134341330

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride?
The IUPAC name of (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride (CID 158196522) is (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride.
What is the SMILES notation for (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride?
The canonical SMILES for (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride is C.C.C.C.C.C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1C(=O)O.C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)CCC1N1CCC[C@H]1CO.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@@H](C)C3)cnc12.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@H](C)C3)cnc12.Cl.Cl.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride?
The InChIKey is ZFQBMAYJHIZLHK-CYQVOQPBSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2.C25H29Cl2N7O.C25H30Cl2N6O2.2C25H32Cl2N6O.2C2HF3O2.5CH4.3ClH/c1-14-13-32(9-7-20(14)33-8-3-4-21(33)25(35)36)22-12-29-23-19(11-28)31-34(24(23)30-22)15(2)17-6-5-16(26)10-18(17)27;1-15-13-32(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;1-14-13-31(10-8-20(14)32-9-4-5-21(32)25(34)35)22-12-28-23-15(2)30-33(24(23)29-22)16(3)18-7-6-17(26)11-19(18)27;2*1-15-13-31(10-8-22(15)32-9-4-5-19(32)14-34)23-12-28-24-16(2)30-33(25(24)29-23)17(3)20-7-6-18(26)11-21(20)27;2*3-2(4,5)1(6)7;;;;;;;;/h5-6,10,12,14-15,20-21H,3-4,7-9,13H2,1-2H3,(H,35,36);5-6,10,12,15-16,18,22,35H,3-4,7-9,13-14H2,1-2H3;6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);2*6-7,11-12,15,17,19,22,34H,4-5,8-10,13-14H2,1-3H3;2*(H,6,7);5*1H4;3*1H/t14-,15-,20?,21+;15-,16-,18+,22?;14-,16-,20?,21+;15-,17+,19-,22?;15-,17-,19+,22?;;;;;;;;;;/m11101........../s1.
What are the key properties of (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride?
(2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride has a molecular weight of 2984.96 g/mol, XLogP of 28.64, 25 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-1-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxylic acid;[(2S)-1-[(3S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-1-[(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]methanol;methane;bis(2,2,2-trifluoroacetic acid);trihydrochloride is sourced from PubChem (CID 158196522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).