3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid

C46H52Cl4N12O8 — CID 175495648

About 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid

3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid (PubChem CID 175495648) has the molecular formula C46H52Cl4N12O8 and a molecular weight of 1042.81 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
• PubChem CID: 175495648
• Molecular Formula: C46H52Cl4N12O8
• Molecular Weight: 1042.81 g/mol
• Exact Mass: 1040.28
• IUPAC Name: 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
• SMILES: CC1(NC(=O)OC(C)(C)C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(=O)O)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(=O)O)CC1
• InChI: InChI=1S/2C23H26Cl2N6O4/c2*1-22(2,3)35-21(34)28-23(4)8-10-31(11-9-23)19-17(20(32)33)26-16-15(29-30-18(16)27-19)12-6-5-7-13(24)14(12)25/h2*5-7H,8-11H2,1-4H3,(H,28,34)(H,32,33)(H,27,29,30)
• InChIKey: KDFZQFXADHKCMJ-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 266.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1042.81
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid?

The IUPAC name of 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid (CID 175495648) is 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid.

What is the SMILES notation for 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid?

The canonical SMILES for 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid is CC1(NC(=O)OC(C)(C)C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(=O)O)CC1.CC1(NC(=O)OC(C)(C)C)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(=O)O)CC1.

What is the InChIKey of 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid?

The InChIKey is KDFZQFXADHKCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26Cl2N6O4/c2*1-22(2,3)35-21(34)28-23(4)8-10-31(11-9-23)19-17(20(32)33)26-16-15(29-30-18(16)27-19)12-6-5-7-13(24)14(12)25/h2*5-7H,8-11H2,1-4H3,(H,28,34)(H,32,33)(H,27,29,30).

What are the key properties of 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid?

3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid has a molecular weight of 1042.81 g/mol, XLogP of 9.82, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid is sourced from PubChem (CID 175495648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).