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

C30H40F3N7O — CID 162544629

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

3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 162544629) has the molecular formula C30H40F3N7O and a molecular weight of 571.69 g/mol. Its IUPAC name is 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 162544629
• Molecular Formula: C30H40F3N7O
• Molecular Weight: 571.69 g/mol
• Exact Mass: 571.32
• IUPAC Name: 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CN/C(=C\N(NC)c1cc(C(=O)Nc2cc(CNCC(C)C)c(C)c(C(F)(F)F)c2)ccc1C)c1cnn(C)c1C
• InChI: InChI=1S/C30H40F3N7O/c1-18(2)14-36-15-23-11-24(13-26(20(23)4)30(31,32)33)38-29(41)22-10-9-19(3)28(12-22)40(35-7)17-27(34-6)25-16-37-39(8)21(25)5/h9-13,16-18,34-36H,14-15H2,1-8H3,(H,38,41)/b27-17-
• InChIKey: JCJBBLHSXXYQGS-PKAZHMFMSA-N
• XLogP: 5.52
• TPSA: 86.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.69
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 162544629) is 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide is CN/C(=C\N(NC)c1cc(C(=O)Nc2cc(CNCC(C)C)c(C)c(C(F)(F)F)c2)ccc1C)c1cnn(C)c1C.

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

The InChIKey is JCJBBLHSXXYQGS-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H40F3N7O/c1-18(2)14-36-15-23-11-24(13-26(20(23)4)30(31,32)33)38-29(41)22-10-9-19(3)28(12-22)40(35-7)17-27(34-6)25-16-37-39(8)21(25)5/h9-13,16-18,34-36H,14-15H2,1-8H3,(H,38,41)/b27-17-.

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

3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 571.69 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(Z)-2-(1,5-dimethylpyrazol-4-yl)-2-(methylamino)ethenyl]-(methylamino)amino]-4-methyl-N-[4-methyl-3-[(2-methylpropylamino)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 162544629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).