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

C25H18F4N8O — CID 52931944

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 52931944) has the molecular formula C25H18F4N8O and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 52931944
• Molecular Formula: C25H18F4N8O
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.15
• IUPAC Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cn4)cc3)cc12
• InChI: InChI=1S/C25H18F4N8O/c26-17-5-6-20(31-12-17)35-24(38)19-8-16(25(27,28)29)11-34-22(19)32-9-13-1-3-14(4-2-13)15-7-18-21(30)36-37-23(18)33-10-15/h1-8,10-12H,9H2,(H,32,34)(H,31,35,38)(H3,30,33,36,37)
• InChIKey: YLXYNAKFXNWHMI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	5.02
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]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 52931944) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(C(F)(F)F)cc4C(=O)Nc4ccc(F)cn4)cc3)cc12.

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

The InChIKey is YLXYNAKFXNWHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N8O/c26-17-5-6-20(31-12-17)35-24(38)19-8-16(25(27,28)29)11-34-22(19)32-9-13-1-3-14(4-2-13)15-7-18-21(30)36-37-23(18)33-10-15/h1-8,10-12H,9H2,(H,32,34)(H,31,35,38)(H3,30,33,36,37).

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 522.47 g/mol, XLogP of 5.02, 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]-N-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 52931944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).