3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol

C107H118Cl7F4N25O6 — CID 157276601

About 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol

3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol (PubChem CID 157276601) has the molecular formula C107H118Cl7F4N25O6 and a molecular weight of 2174.45 g/mol. Its IUPAC name is 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 157276601
• Molecular Formula: C107H118Cl7F4N25O6
• Molecular Weight: 2174.45 g/mol
• Exact Mass: 2169.75
• IUPAC Name: 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol
• SMILES: CC1CC(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CO.CC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC(=O)O.CCN(CC1(O)COC1)C1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.CNC(=O)C1CCCN1C1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C
• InChI: InChI=1S/C27H29Cl2N7O.C27H30Cl2N6O2.C27H31ClFN7O2.C26H28Cl2F3N5O/c1-15-11-17(6-9-23(15)35-10-4-5-24(35)27(37)31-3)22-14-32-25-21(13-30)34-36(26(25)33-22)16(2)19-8-7-18(28)12-20(19)29;1-4-34(13-27(36)14-37-15-27)24-8-5-18(9-16(24)2)23-12-31-25-22(11-30)33-35(26(25)32-23)17(3)20-7-6-19(28)10-21(20)29;1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29;1-14-10-16(5-8-22(14)35-9-3-4-18(35)13-37)21-12-32-23-24(26(29,30)31)34-36(25(23)33-21)15(2)19-7-6-17(27)11-20(19)28/h6-8,12,14-16,23-24H,4-5,9-11H2,1-3H3,(H,31,37);5-7,10,12,16-17,24,36H,4,8-9,13-15H2,1-3H3;5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38);5-7,11-12,14-15,18,22,37H,3-4,8-10,13H2,1-2H3
• InChIKey: AZEITFPZJOAYKD-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 378.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2174.45
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol (CID 157276601) is 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol is CC1CC(c2cnc3c(C(F)(F)F)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CO.CC1CN(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4F)c3n2)CCC1N1CCCC1CCC(=O)O.CCN(CC1(O)COC1)C1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.CNC(=O)C1CCCN1C1CC=C(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)CC1C.

What is the InChIKey of 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

The InChIKey is AZEITFPZJOAYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N7O.C27H30Cl2N6O2.C27H31ClFN7O2.C26H28Cl2F3N5O/c1-15-11-17(6-9-23(15)35-10-4-5-24(35)27(37)31-3)22-14-32-25-21(13-30)34-36(26(25)33-22)16(2)19-8-7-18(28)12-20(19)29;1-4-34(13-27(36)14-37-15-27)24-8-5-18(9-16(24)2)23-12-31-25-22(11-30)33-35(26(25)32-23)17(3)20-7-6-19(28)10-21(20)29;1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29;1-14-10-16(5-8-22(14)35-9-3-4-18(35)13-37)21-12-32-23-24(26(29,30)31)34-36(25(23)33-21)15(2)19-7-6-17(27)11-20(19)28/h6-8,12,14-16,23-24H,4-5,9-11H2,1-3H3,(H,31,37);5-7,10,12,16-17,24,36H,4,8-9,13-15H2,1-3H3;5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38);5-7,11-12,14-15,18,22,37H,3-4,8-10,13H2,1-2H3.

What are the key properties of 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol?

3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol has a molecular weight of 2174.45 g/mol, XLogP of 20.93, 24 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[1-[1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid;1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]-N-methylpyrrolidine-2-carboxamide;1-[1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile;[1-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 157276601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).