3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C27H34F3N7O2 — CID 154471034

About 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 154471034) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 154471034
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CNN(/C=C(\N)c1cnn(C)c1C)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)CCOC)ccc1C
• InChI: InChI=1S/C27H34F3N7O2/c1-17-7-8-19(13-25(17)37(32-3)16-22(31)21-15-33-36(5)18(21)2)26(38)34-23-14-20(27(28,29)30)9-10-24(23)35(4)11-12-39-6/h7-10,13-16,32H,11-12,31H2,1-6H3,(H,34,38)/b22-16-
• InChIKey: MQZZHZTXBIMUDS-JWGURIENSA-N
• XLogP: 4.29
• TPSA: 100.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 154471034) is 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CNN(/C=C(\N)c1cnn(C)c1C)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)CCOC)ccc1C.

What is the InChIKey of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is MQZZHZTXBIMUDS-JWGURIENSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-17-7-8-19(13-25(17)37(32-3)16-22(31)21-15-33-36(5)18(21)2)26(38)34-23-14-20(27(28,29)30)9-10-24(23)35(4)11-12-39-6/h7-10,13-16,32H,11-12,31H2,1-6H3,(H,34,38)/b22-16-.

What are the key properties of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 545.61 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[2-[2-methoxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 154471034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).