acetic acid;(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

C27H34Cl2N6O4 — CID 142303165

About acetic acid;(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

acetic acid;(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 (PubChem CID 142303165) has the molecular formula C27H34Cl2N6O4 and a molecular weight of 577.51 g/mol. Its IUPAC name is acetic acid;(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.

Molecular Properties

• Compound Name: acetic acid;(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
• PubChem CID: 142303165
• Molecular Formula: C27H34Cl2N6O4
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.20
• IUPAC Name: acetic acid;(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
• SMILES: CC(=O)O.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12
• InChI: InChI=1S/C25H30Cl2N6O2.C2H4O2/c1-14-13-31(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;1-2(3)4/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);1H3,(H,3,4)/t14-,16-,20+,21+;/m1./s1
• InChIKey: VMCWHHURCRKZJN-HDSIVGDRSA-N
• XLogP: 4.91
• TPSA: 124.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;(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?

The IUPAC name of acetic acid;(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 (CID 142303165) is acetic acid;(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.

What is the SMILES notation for acetic acid;(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?

The canonical SMILES for acetic acid;(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 is CC(=O)O.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(=O)O)[C@H](C)C3)cnc12.

What is the InChIKey of acetic acid;(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?

The InChIKey is VMCWHHURCRKZJN-HDSIVGDRSA-N. The full InChI is InChI=1S/C25H30Cl2N6O2.C2H4O2/c1-14-13-31(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;1-2(3)4/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H,34,35);1H3,(H,3,4)/t14-,16-,20+,21+;/m1./s1.

What are the key properties of acetic acid;(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?

acetic acid;(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 has a molecular weight of 577.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(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 is sourced from PubChem (CID 142303165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).