1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid

C27H31Cl2N7O3 — CID 134335284

About 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid

1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 134335284) has the molecular formula C27H31Cl2N7O3 and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 134335284
• Molecular Formula: C27H31Cl2N7O3
• Molecular Weight: 572.50 g/mol
• Exact Mass: 571.19
• IUPAC Name: 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCC4C(=O)O)C(C(C)(C)O)C3)nc21
• InChI: InChI=1S/C27H31Cl2N7O3/c1-15(17-7-6-16(28)11-19(17)29)36-25-24(20(12-30)33-36)31-13-23(32-25)34-10-8-21(18(14-34)27(2,3)39)35-9-4-5-22(35)26(37)38/h6-7,11,13,15,18,21-22,39H,4-5,8-10,14H2,1-3H3,(H,37,38)
• InChIKey: LHQIGKTXEQIQRN-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 131.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid (CID 134335284) is 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid is CC(c1ccc(Cl)cc1Cl)n1nc(C#N)c2ncc(N3CCC(N4CCCC4C(=O)O)C(C(C)(C)O)C3)nc21.

What is the InChIKey of 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is LHQIGKTXEQIQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7O3/c1-15(17-7-6-16(28)11-19(17)29)36-25-24(20(12-30)33-36)31-13-23(32-25)34-10-8-21(18(14-34)27(2,3)39)35-9-4-5-22(35)26(37)38/h6-7,11,13,15,18,21-22,39H,4-5,8-10,14H2,1-3H3,(H,37,38).

What are the key properties of 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid?

1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 572.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-(2-hydroxypropan-2-yl)piperidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134335284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).