3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid

C27H33Cl2N7O3 — CID 142450119

About 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid

3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid (PubChem CID 142450119) has the molecular formula C27H33Cl2N7O3 and a molecular weight of 574.51 g/mol. Its IUPAC name is 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid
• PubChem CID: 142450119
• Molecular Formula: C27H33Cl2N7O3
• Molecular Weight: 574.51 g/mol
• Exact Mass: 573.20
• IUPAC Name: 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid
• SMILES: Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCN(C(=O)[C@H]4CCCCN4CCC(=O)O)CC3)cnc12
• InChI: InChI=1S/C27H33Cl2N7O3/c1-17-25-26(36(32-17)18(2)20-7-6-19(28)15-21(20)29)31-23(16-30-25)34-11-13-35(14-12-34)27(39)22-5-3-4-9-33(22)10-8-24(37)38/h6-7,15-16,18,22H,3-5,8-14H2,1-2H3,(H,37,38)/t18?,22-/m1/s1
• InChIKey: XVKUXHSZRHIKDJ-LMNIDFBRSA-N
• XLogP: 4.03
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid (CID 142450119) is 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid is Cc1nn(C(C)c2ccc(Cl)cc2Cl)c2nc(N3CCN(C(=O)[C@H]4CCCCN4CCC(=O)O)CC3)cnc12.

What is the InChIKey of 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid?

The InChIKey is XVKUXHSZRHIKDJ-LMNIDFBRSA-N. The full InChI is InChI=1S/C27H33Cl2N7O3/c1-17-25-26(36(32-17)18(2)20-7-6-19(28)15-21(20)29)31-23(16-30-25)34-11-13-35(14-12-34)27(39)22-5-3-4-9-33(22)10-8-24(37)38/h6-7,15-16,18,22H,3-5,8-14H2,1-2H3,(H,37,38)/t18?,22-/m1/s1.

What are the key properties of 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid?

3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid has a molecular weight of 574.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 142450119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).