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

C26H29Cl2N5O2 — CID 134325119

About (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 134325119) has the molecular formula C26H29Cl2N5O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
• PubChem CID: 134325119
• Molecular Formula: C26H29Cl2N5O2
• Molecular Weight: 514.46 g/mol
• Exact Mass: 513.17
• IUPAC Name: (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC(C)C(N4CCC[C@H]4C(=O)O)CC3)cnc12
• InChI: InChI=1S/C26H29Cl2N5O2/c1-14-11-17(6-9-22(14)32-10-4-5-23(32)26(34)35)21-13-29-24-15(2)31-33(25(24)30-21)16(3)19-8-7-18(27)12-20(19)28/h7-8,11-14,16,22-23H,4-6,9-10H2,1-3H3,(H,34,35)/t14?,16-,22?,23+/m1/s1
• InChIKey: MNIIWYXQTYOJJC-IOBDQDCKSA-N
• XLogP: 5.78
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	5.78
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]-2-methylcyclohex-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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid (CID 134325119) is (2S)-1-[4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-2-methylcyclohex-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]-2-methylcyclohex-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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(C3=CC(C)C(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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid?

The InChIKey is MNIIWYXQTYOJJC-IOBDQDCKSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2/c1-14-11-17(6-9-22(14)32-10-4-5-23(32)26(34)35)21-13-29-24-15(2)31-33(25(24)30-21)16(3)19-8-7-18(27)12-20(19)28/h7-8,11-14,16,22-23H,4-6,9-10H2,1-3H3,(H,34,35)/t14?,16-,22?,23+/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]-2-methylcyclohex-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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.46 g/mol, XLogP of 5.78, 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]-2-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134325119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).