3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide

C29H37F3N8O2 — CID 71034876

About 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide

3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 71034876) has the molecular formula C29H37F3N8O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide
• PubChem CID: 71034876
• Molecular Formula: C29H37F3N8O2
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.30
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)C3CCN(C)CC3)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C
• InChI: InChI=1S/C29H37F3N8O2/c1-18-6-7-20(12-27(18)40(34)17-26(33)25-16-35-39(5)19(25)2)28(41)36-21-13-23(15-24(14-21)42-29(30,31)32)38(4)22-8-10-37(3)11-9-22/h6-7,12-17,22H,8-11,33-34H2,1-5H3,(H,36,41)/b26-17-
• InChIKey: KWDKYLOUDWWLDK-ONUIUJJFSA-N
• XLogP: 4.36
• TPSA: 117.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	4.36
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 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide (CID 71034876) is 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)C3CCN(C)CC3)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide?

The InChIKey is KWDKYLOUDWWLDK-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H37F3N8O2/c1-18-6-7-20(12-27(18)40(34)17-26(33)25-16-35-39(5)19(25)2)28(41)36-21-13-23(15-24(14-21)42-29(30,31)32)38(4)22-8-10-37(3)11-9-22/h6-7,12-17,22H,8-11,33-34H2,1-5H3,(H,36,41)/b26-17-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide?

3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 586.66 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 71034876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).