4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride

C22H18ClF4N7O2 — CID 22252505

About 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride

4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride (PubChem CID 22252505) has the molecular formula C22H18ClF4N7O2 and a molecular weight of 523.88 g/mol. Its IUPAC name is 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride.

Molecular Properties

• Compound Name: 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride
• PubChem CID: 22252505
• Molecular Formula: C22H18ClF4N7O2
• Molecular Weight: 523.88 g/mol
• Exact Mass: 523.11
• IUPAC Name: 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride
• SMILES: Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(-[n+]3ccc(N)cc3)c12.[Cl-]
• InChI: InChI=1S/C22H17F4N7O2.ClH/c1-11-17-18(33-7-5-12(27)6-8-33)14(10-28-19(17)32(2)31-11)20(34)30-21(35)29-13-3-4-16(23)15(9-13)22(24,25)26;/h3-10,27H,1-2H3,(H2,29,30,34,35);1H
• InChIKey: RVOTYWZKYZQTGL-UHFFFAOYSA-N
• XLogP: 0.26
• TPSA: 118.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.88
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride?

The IUPAC name of 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride (CID 22252505) is 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride.

What is the SMILES notation for 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride?

The canonical SMILES for 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride is Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)c(-[n+]3ccc(N)cc3)c12.[Cl-].

What is the InChIKey of 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride?

The InChIKey is RVOTYWZKYZQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N7O2.ClH/c1-11-17-18(33-7-5-12(27)6-8-33)14(10-28-19(17)32(2)31-11)20(34)30-21(35)29-13-3-4-16(23)15(9-13)22(24,25)26;/h3-10,27H,1-2H3,(H2,29,30,34,35);1H.

What are the key properties of 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride?

4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride has a molecular weight of 523.88 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopyridin-1-ium-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide chloride is sourced from PubChem (CID 22252505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).