bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen

C58H79F5N18O3 — CID 157225758

About bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen

bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen (PubChem CID 157225758) has the molecular formula C58H79F5N18O3 and a molecular weight of 1171.38 g/mol. Its IUPAC name is bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen.

Molecular Properties

• Compound Name: bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
• PubChem CID: 157225758
• Molecular Formula: C58H79F5N18O3
• Molecular Weight: 1171.38 g/mol
• Exact Mass: 1170.65
• IUPAC Name: bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen
• SMILES: CC(C)C(N)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCO1.CC(C)C(N)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCO1.CC(C)C(N)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCO1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H23F3N6O.2C19H23FN6O.5H2/c1-11(2)16(24)14-10-29(8-9-30-14)15-6-5-13(20(21,22)23)18(26-15)17-12-4-3-7-25-19(12)28-27-17;2*1-11(2)16(21)14-10-26(8-9-27-14)15-6-5-13(20)18(23-15)17-12-4-3-7-22-19(12)25-24-17;;;;;/h3-7,11,14,16H,8-10,24H2,1-2H3,(H,25,27,28);2*3-7,11,14,16H,8-10,21H2,1-2H3,(H,22,24,25);5*1H
• InChIKey: ATNBBFPPCIQLNX-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 278.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1171.38
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

The IUPAC name of bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen (CID 157225758) is bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen.

What is the SMILES notation for bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

The canonical SMILES for bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen is CC(C)C(N)C1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc34)n2)CCO1.CC(C)C(N)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCO1.CC(C)C(N)C1CN(c2ccc(F)c(-c3[nH]nc4ncccc34)n2)CCO1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

The InChIKey is ATNBBFPPCIQLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O.2C19H23FN6O.5H2/c1-11(2)16(24)14-10-29(8-9-30-14)15-6-5-13(20(21,22)23)18(26-15)17-12-4-3-7-25-19(12)28-27-17;2*1-11(2)16(21)14-10-26(8-9-27-14)15-6-5-13(20)18(23-15)17-12-4-3-7-22-19(12)25-24-17;;;;;/h3-7,11,14,16H,8-10,24H2,1-2H3,(H,25,27,28);2*3-7,11,14,16H,8-10,21H2,1-2H3,(H,22,24,25);5*1H.

What are the key properties of bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen?

bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen has a molecular weight of 1171.38 g/mol, XLogP of 9.15, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]morpholin-2-yl]-2-methylpropan-1-amine);2-methyl-1-[4-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]propan-1-amine;molecular hydrogen is sourced from PubChem (CID 157225758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).