3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide

C25H26F3N7O2 — CID 146456402

About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide (PubChem CID 146456402) has the molecular formula C25H26F3N7O2 and a molecular weight of 513.52 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide
• PubChem CID: 146456402
• Molecular Formula: C25H26F3N7O2
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.21
• IUPAC Name: 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(=O)n(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1
• InChI: InChI=1S/C25H26F3N7O2/c1-4-35-15-20(22(31-35)25(26,27)28)18-9-17(14-34-8-7-32(2)24(34)29)10-19(11-18)23(37)30-12-16-5-6-21(36)33(3)13-16/h5-11,13,15,29H,4,12,14H2,1-3H3,(H,30,37)/b29-24+
• InChIKey: XDGKYFOWXFYLKC-RMLRFSFXSA-N
• XLogP: 2.89
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide (CID 146456402) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide.

What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(=O)n(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1.

What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

The InChIKey is XDGKYFOWXFYLKC-RMLRFSFXSA-N. The full InChI is InChI=1S/C25H26F3N7O2/c1-4-35-15-20(22(31-35)25(26,27)28)18-9-17(14-34-8-7-32(2)24(34)29)10-19(11-18)23(37)30-12-16-5-6-21(36)33(3)13-16/h5-11,13,15,29H,4,12,14H2,1-3H3,(H,30,37)/b29-24+.

What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide has a molecular weight of 513.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146456402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).