N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C23H25F4N7O3 — CID 10142888

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10142888) has the molecular formula C23H25F4N7O3 and a molecular weight of 523.49 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 10142888
• Molecular Formula: C23H25F4N7O3
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(NCCN3CCOCC3)c12
• InChI: InChI=1S/C23H25F4N7O3/c1-13-18-19(28-5-6-34-7-9-37-10-8-34)15(12-29-20(18)33(2)32-13)21(35)31-22(36)30-14-3-4-17(24)16(11-14)23(25,26)27/h3-4,11-12H,5-10H2,1-2H3,(H,28,29)(H2,30,31,35,36)
• InChIKey: CZCNGWKZBUCELC-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10142888) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(NCCN3CCOCC3)c12.

What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is CZCNGWKZBUCELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7O3/c1-13-18-19(28-5-6-34-7-9-37-10-8-34)15(12-29-20(18)33(2)32-13)21(35)31-22(36)30-14-3-4-17(24)16(11-14)23(25,26)27/h3-4,11-12H,5-10H2,1-2H3,(H,28,29)(H2,30,31,35,36).

What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 523.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(2-morpholin-4-ylethylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10142888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).