N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide

C22H24F3N7O3 — CID 10184948

About N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10184948) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 10184948
• Molecular Formula: C22H24F3N7O3
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.19
• IUPAC Name: N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(O)c(C(F)(F)F)c3)c(N3CCN(C)CC3)c12
• InChI: InChI=1S/C22H24F3N7O3/c1-12-17-18(32-8-6-30(2)7-9-32)14(11-26-19(17)31(3)29-12)20(34)28-21(35)27-13-4-5-16(33)15(10-13)22(23,24)25/h4-5,10-11,33H,6-9H2,1-3H3,(H2,27,28,34,35)
• InChIKey: IHXWJCUXLRUNHW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10184948) is N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(O)c(C(F)(F)F)c3)c(N3CCN(C)CC3)c12.

What is the InChIKey of N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is IHXWJCUXLRUNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-12-17-18(32-8-6-30(2)7-9-32)14(11-26-19(17)31(3)29-12)20(34)28-21(35)27-13-4-5-16(33)15(10-13)22(23,24)25/h4-5,10-11,33H,6-9H2,1-3H3,(H2,27,28,34,35).

What are the key properties of N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-hydroxy-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10184948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).