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

C26H18F6N8O — CID 88852451

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide (PubChem CID 88852451) has the molecular formula C26H18F6N8O and a molecular weight of 572.47 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 88852451
• Molecular Formula: C26H18F6N8O
• Molecular Weight: 572.47 g/mol
• Exact Mass: 572.15
• IUPAC Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide
• SMILES: Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(C(F)(F)F)nc4)cc3)cc12
• InChI: InChI=1S/C26H18F6N8O/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/h1-8,10-12H,9H2,(H,35,37)(H,38,41)(H3,33,36,39,40)
• InChIKey: XHTTXGUPSQGHFS-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide (CID 88852451) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide.

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

The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide 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)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide?

The InChIKey is XHTTXGUPSQGHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N8O/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/h1-8,10-12H,9H2,(H,35,37)(H,38,41)(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)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide?

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-5-(trifluoromethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide has a molecular weight of 572.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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)-N-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 88852451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).