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

C27H21ClF3N7O — CID 121316901

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 121316901) has the molecular formula C27H21ClF3N7O and a molecular weight of 551.96 g/mol. Its IUPAC name is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• PubChem CID: 121316901
• Molecular Formula: C27H21ClF3N7O
• Molecular Weight: 551.96 g/mol
• Exact Mass: 551.14
• IUPAC Name: 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• SMILES: Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(CC(F)(F)F)cc4C(=O)Nc4ccc(Cl)cc4)cc3)cc12
• InChI: InChI=1S/C27H21ClF3N7O/c28-19-5-7-20(8-6-19)36-26(39)22-9-16(11-27(29,30)31)13-34-24(22)33-12-15-1-3-17(4-2-15)18-10-21-23(32)37-38-25(21)35-14-18/h1-10,13-14H,11-12H2,(H,33,34)(H,36,39)(H3,32,35,37,38)
• InChIKey: RMQVBPSITBALQL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 121.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.96
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?

The IUPAC name of 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 121316901) is 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is Nc1[nH]nc2ncc(-c3ccc(CNc4ncc(CC(F)(F)F)cc4C(=O)Nc4ccc(Cl)cc4)cc3)cc12.

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

The InChIKey is RMQVBPSITBALQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3N7O/c28-19-5-7-20(8-6-19)36-26(39)22-9-16(11-27(29,30)31)13-34-24(22)33-12-15-1-3-17(4-2-15)18-10-21-23(32)37-38-25(21)35-14-18/h1-10,13-14H,11-12H2,(H,33,34)(H,36,39)(H3,32,35,37,38).

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

2-[[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]-N-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 551.96 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-(4-chlorophenyl)-5-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 121316901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).