[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol

C26H20F6N8O — CID 162545814

About [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol

[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol (PubChem CID 162545814) has the molecular formula C26H20F6N8O and a molecular weight of 574.49 g/mol. Its IUPAC name is [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol.

Molecular Properties

• Compound Name: [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol
• PubChem CID: 162545814
• Molecular Formula: C26H20F6N8O
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.17
• IUPAC Name: [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol
• SMILES: Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(O)Nc4ccc(C(F)(F)F)nc4)cc3)cc12
• InChI: InChI=1S/C26H20F6N8O/c27-25(28,29)16-8-19(24(41)38-17-5-6-20(34-12-17)26(30,31)32)22(37-11-16)35-9-13-1-3-14(4-2-13)15-7-18-21(33)39-40-23(18)36-10-15/h1-8,10-12,24,38,41H,9H2,(H,35,37)(H3,33,36,39,40)
• InChIKey: SZDCDYHWOYRDPG-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 137.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol?

The IUPAC name of [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol (CID 162545814) is [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol.

What is the SMILES notation for [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol?

The canonical SMILES for [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol is Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(O)Nc4ccc(C(F)(F)F)nc4)cc3)cc12.

What is the InChIKey of [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol?

The InChIKey is SZDCDYHWOYRDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N8O/c27-25(28,29)16-8-19(24(41)38-17-5-6-20(34-12-17)26(30,31)32)22(37-11-16)35-9-13-1-3-14(4-2-13)15-7-18-21(33)39-40-23(18)36-10-15/h1-8,10-12,24,38,41H,9H2,(H,35,37)(H3,33,36,39,40).

What are the key properties of [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol?

[2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol has a molecular weight of 574.49 g/mol, XLogP of 5.75, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]-[[6-(trifluoromethyl)-3-pyridinyl]amino]methanol is sourced from PubChem (CID 162545814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).