2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile

C45H39F9N16O3 — CID 161458326

About 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile

2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile (PubChem CID 161458326) has the molecular formula C45H39F9N16O3 and a molecular weight of 1022.90 g/mol. Its IUPAC name is 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile.

Molecular Properties

• Compound Name: 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile
• PubChem CID: 161458326
• Molecular Formula: C45H39F9N16O3
• Molecular Weight: 1022.90 g/mol
• Exact Mass: 1022.32
• IUPAC Name: 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile
• SMILES: CC(N)(CO)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CN(CCO)c1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.N#CCNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1
• InChI: InChI=1S/C16H16F3N5O2.C15H14F3N5O.C14H9F3N6/c1-15(20,7-25)8-26-11-5-4-10(16(17,18)19)13(22-11)12-9-3-2-6-21-14(9)24-23-12;1-23(7-8-24)11-5-4-10(15(16,17)18)13(20-11)12-9-3-2-6-19-14(9)22-21-12;15-14(16,17)9-3-4-10(19-7-5-18)21-12(9)11-8-2-1-6-20-13(8)23-22-11/h2-6,25H,7-8,20H2,1H3,(H,21,23,24);2-6,24H,7-8H2,1H3,(H,19,21,22);1-4,6H,7H2,(H,19,21)(H,20,22,23)
• InChIKey: WBLPNEKKMLNHHJ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 278.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.90
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile?

The IUPAC name of 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile (CID 161458326) is 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile.

What is the SMILES notation for 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile?

The canonical SMILES for 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile is CC(N)(CO)COc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.CN(CCO)c1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.N#CCNc1ccc(C(F)(F)F)c(-c2[nH]nc3ncccc23)n1.

What is the InChIKey of 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile?

The InChIKey is WBLPNEKKMLNHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2.C15H14F3N5O.C14H9F3N6/c1-15(20,7-25)8-26-11-5-4-10(16(17,18)19)13(22-11)12-9-3-2-6-21-14(9)24-23-12;1-23(7-8-24)11-5-4-10(15(16,17)18)13(20-11)12-9-3-2-6-19-14(9)22-21-12;15-14(16,17)9-3-4-10(19-7-5-18)21-12(9)11-8-2-1-6-20-13(8)23-22-11/h2-6,25H,7-8,20H2,1H3,(H,21,23,24);2-6,24H,7-8H2,1H3,(H,19,21,22);1-4,6H,7H2,(H,19,21)(H,20,22,23).

What are the key properties of 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile?

2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile has a molecular weight of 1022.90 g/mol, XLogP of 7.57, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-methyl-3-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-ol;2-[methyl-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]ethanol;2-[[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]acetonitrile is sourced from PubChem (CID 161458326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).