3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H21F6N7O4 — CID 117075260

About 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117075260) has the molecular formula C23H21F6N7O4 and a molecular weight of 573.45 g/mol. Its IUPAC name is 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117075260
• Molecular Formula: C23H21F6N7O4
• Molecular Weight: 573.45 g/mol
• Exact Mass: 573.16
• IUPAC Name: 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CNC(=O)c1ncccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cn2)ncc1C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20F3N7O2.C2HF3O2/c1-25-19(32)18-14(5-4-8-26-18)29-15-9-17(28-11-13(15)21(22,23)24)30-16-7-6-12(10-27-16)20(33)31(2)3;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,25,32)(H2,27,28,29,30);(H,6,7)
• InChIKey: CNWAAMZOUUWIJX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.45
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 117075260) is 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ncccc1Nc1cc(Nc2ccc(C(=O)N(C)C)cn2)ncc1C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CNWAAMZOUUWIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O2.C2HF3O2/c1-25-19(32)18-14(5-4-8-26-18)29-15-9-17(28-11-13(15)21(22,23)24)30-16-7-6-12(10-27-16)20(33)31(2)3;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,25,32)(H2,27,28,29,30);(H,6,7).

What are the key properties of 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?

3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-(dimethylcarbamoyl)-2-pyridinyl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).