(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid

C25H27Cl2N5O2 — CID 134325099

About (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 134325099) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 134325099
• Molecular Formula: C25H27Cl2N5O2
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.15
• IUPAC Name: (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCC[C@H]4C(=O)O)CC3)cnc12
• InChI: InChI=1S/C25H27Cl2N5O2/c1-14-23-24(32(30-14)15(2)19-10-7-17(26)12-20(19)27)29-21(13-28-23)16-5-8-18(9-6-16)31-11-3-4-22(31)25(33)34/h5,7,10,12-13,15,18,22H,3-4,6,8-9,11H2,1-2H3,(H,33,34)/t15-,18?,22+/m1/s1
• InChIKey: LGNCUQLISQZQAV-IDGAPLBBSA-N
• XLogP: 5.54
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid (CID 134325099) is (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CCC(N4CCC[C@H]4C(=O)O)CC3)cnc12.

What is the InChIKey of (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is LGNCUQLISQZQAV-IDGAPLBBSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-14-23-24(32(30-14)15(2)19-10-7-17(26)12-20(19)27)29-21(13-28-23)16-5-8-18(9-6-16)31-11-3-4-22(31)25(33)34/h5,7,10,12-13,15,18,22H,3-4,6,8-9,11H2,1-2H3,(H,33,34)/t15-,18?,22+/m1/s1.

What are the key properties of (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid?

(2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 500.43 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]cyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134325099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).