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

C28H30Cl2N6O2 — CID 134324775

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

3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134324775) has the molecular formula C28H30Cl2N6O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 134324775
• Molecular Formula: C28H30Cl2N6O2
• Molecular Weight: 553.49 g/mol
• Exact Mass: 552.18
• IUPAC Name: 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
• SMILES: CC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CCC(=O)O
• InChI: InChI=1S/C28H30Cl2N6O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30/h5-6,8,13,15-17,20,25H,3-4,7,9-12H2,1-2H3,(H,37,38)/t16?,17?,20-,25?/m0/s1
• InChIKey: SPXHVHCKAWPYQD-CTHVEKMCSA-N
• XLogP: 6.13
• TPSA: 107.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid (CID 134324775) is 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[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-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is CC1CC(c2cnc3c(C#N)nn(C(C)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCC[C@H]1CCC(=O)O.

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

The InChIKey is SPXHVHCKAWPYQD-CTHVEKMCSA-N. The full InChI is InChI=1S/C28H30Cl2N6O2/c1-16-12-18(5-9-25(16)35-11-3-4-20(35)7-10-26(37)38)24-15-32-27-23(14-31)34-36(28(27)33-24)17(2)21-8-6-19(29)13-22(21)30/h5-6,8,13,15-17,20,25H,3-4,7,9-12H2,1-2H3,(H,37,38)/t16?,17?,20-,25?/m0/s1.

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

3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 553.49 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134324775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).