2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide

C18H21F3N6O — CID 19503935

About 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide (PubChem CID 19503935) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
• PubChem CID: 19503935
• Molecular Formula: C18H21F3N6O
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.17
• IUPAC Name: 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
• SMILES: Cc1cnn(CCCNC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)c1
• InChI: InChI=1S/C18H21F3N6O/c1-11-8-23-26(9-11)6-4-5-22-15(28)10-27-17-16(13(3)25-27)14(18(19,20)21)7-12(2)24-17/h7-9H,4-6,10H2,1-3H3,(H,22,28)
• InChIKey: LASIJOXZWMZPKH-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.40
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?

The IUPAC name of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide (CID 19503935) is 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?

The canonical SMILES for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide is Cc1cnn(CCCNC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)c1.

What is the InChIKey of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?

The InChIKey is LASIJOXZWMZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-11-8-23-26(9-11)6-4-5-22-15(28)10-27-17-16(13(3)25-27)14(18(19,20)21)7-12(2)24-17/h7-9H,4-6,10H2,1-3H3,(H,22,28).

What are the key properties of 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide?

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide has a molecular weight of 394.40 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19503935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).