1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone

C28H36F3N7O2 — CID 162544613

About 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone

1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone (PubChem CID 162544613) has the molecular formula C28H36F3N7O2 and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone.

Molecular Properties

• Compound Name: 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
• PubChem CID: 162544613
• Molecular Formula: C28H36F3N7O2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.29
• IUPAC Name: 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone
• SMILES: CCN(C)Cc1cc(C(F)(F)F)cc(NCC(=O)c2ccc(C)c(N(N)/C=C(\N)c3cnn(C)c3C)c2)c1OC
• InChI: InChI=1S/C28H36F3N7O2/c1-7-36(4)15-20-10-21(28(29,30)31)12-24(27(20)40-6)34-14-26(39)19-9-8-17(2)25(11-19)38(33)16-23(32)22-13-35-37(5)18(22)3/h8-13,16,34H,7,14-15,32-33H2,1-6H3/b23-16-
• InChIKey: IXNUXLHSZSCZGA-KQWNVCNZSA-N
• XLogP: 4.45
• TPSA: 114.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone?

The IUPAC name of 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone (CID 162544613) is 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone.

What is the SMILES notation for 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone?

The canonical SMILES for 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone is CCN(C)Cc1cc(C(F)(F)F)cc(NCC(=O)c2ccc(C)c(N(N)/C=C(\N)c3cnn(C)c3C)c2)c1OC.

What is the InChIKey of 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone?

The InChIKey is IXNUXLHSZSCZGA-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H36F3N7O2/c1-7-36(4)15-20-10-21(28(29,30)31)12-24(27(20)40-6)34-14-26(39)19-9-8-17(2)25(11-19)38(33)16-23(32)22-13-35-37(5)18(22)3/h8-13,16,34H,7,14-15,32-33H2,1-6H3/b23-16-.

What are the key properties of 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone?

1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone has a molecular weight of 559.64 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methylphenyl]-2-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 162544613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).