5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C22H23BrF3N7O — CID 90690762

About 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 90690762) has the molecular formula C22H23BrF3N7O and a molecular weight of 538.37 g/mol. Its IUPAC name is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• PubChem CID: 90690762
• Molecular Formula: C22H23BrF3N7O
• Molecular Weight: 538.37 g/mol
• Exact Mass: 537.11
• IUPAC Name: 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
• SMILES: [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(Br)c2C)cnc1C)c1cnn(C)c1C
• InChI: InChI=1S/C22H23BrF3N7O/c1-11-17(23)6-15(22(24,25)26)7-19(11)31-21(34)14-5-20(12(2)29-8-14)33(28)10-18(27)16-9-30-32(4)13(16)3/h5-9,27H,10,28H2,1-4H3,(H,31,34)/b27-18-
• InChIKey: FZIPNHVNCXCMQU-IMRQLAEWSA-N
• XLogP: 4.52
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.37
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 90690762) is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(/CN(N)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(Br)c2C)cnc1C)c1cnn(C)c1C.

What is the InChIKey of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

The InChIKey is FZIPNHVNCXCMQU-IMRQLAEWSA-N. The full InChI is InChI=1S/C22H23BrF3N7O/c1-11-17(23)6-15(22(24,25)26)7-19(11)31-21(34)14-5-20(12(2)29-8-14)33(28)10-18(27)16-9-30-32(4)13(16)3/h5-9,27H,10,28H2,1-4H3,(H,31,34)/b27-18-.

What are the key properties of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 538.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 90690762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).