N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide

C24H20F4N6O2 — CID 22252512

About N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide

N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide (PubChem CID 22252512) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide.

Molecular Properties

• Compound Name: N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
• PubChem CID: 22252512
• Molecular Formula: C24H20F4N6O2
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
• SMILES: Cc1nn(C)c2ncc(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)c(NCc3ccccc3)c12
• InChI: InChI=1S/C24H20F4N6O2/c1-14-20-21(29-11-15-6-4-3-5-7-15)19(12-30-22(20)33(2)32-14)31-23(36)34(13-35)16-8-9-18(25)17(10-16)24(26,27)28/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,31,36)
• InChIKey: ANMRRJVIEVUDCA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

The IUPAC name of N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide (CID 22252512) is N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide.

What is the SMILES notation for N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

The canonical SMILES for N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide is Cc1nn(C)c2ncc(NC(=O)N(C=O)c3ccc(F)c(C(F)(F)F)c3)c(NCc3ccccc3)c12.

What is the InChIKey of N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

The InChIKey is ANMRRJVIEVUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-14-20-21(29-11-15-6-4-3-5-7-15)19(12-30-22(20)33(2)32-14)31-23(36)34(13-35)16-8-9-18(25)17(10-16)24(26,27)28/h3-10,12-13H,11H2,1-2H3,(H,29,30)(H,31,36).

What are the key properties of N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide?

N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide has a molecular weight of 500.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(benzylamino)-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]carbamoyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 22252512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).