3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid

C28H33Cl2N5O2 — CID 134325246

About 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid

3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134325246) has the molecular formula C28H33Cl2N5O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 134325246
• Molecular Formula: C28H33Cl2N5O2
• Molecular Weight: 542.51 g/mol
• Exact Mass: 541.20
• IUPAC Name: 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC[C@H](N4CCC[C@H]4CCC(=O)O)[C@H](C)C3)cnc12
• InChI: InChI=1S/C28H33Cl2N5O2/c1-16-13-19(6-10-25(16)34-12-4-5-21(34)8-11-26(36)37)24-15-31-27-17(2)33-35(28(27)32-24)18(3)22-9-7-20(29)14-23(22)30/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H,36,37)/t16-,18-,21+,25+/m1/s1
• InChIKey: BTIYILIGTINKCG-VHAOLELVSA-N
• XLogP: 6.56
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (CID 134325246) is 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.

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

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

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

The InChIKey is BTIYILIGTINKCG-VHAOLELVSA-N. The full InChI is InChI=1S/C28H33Cl2N5O2/c1-16-13-19(6-10-25(16)34-12-4-5-21(34)8-11-26(36)37)24-15-31-27-17(2)33-35(28(27)32-24)18(3)22-9-7-20(29)14-23(22)30/h6-7,9,14-16,18,21,25H,4-5,8,10-13H2,1-3H3,(H,36,37)/t16-,18-,21+,25+/m1/s1.

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

3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 542.51 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[(1S,6R)-4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134325246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).