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

C29H38F3N7O3 — CID 154471089

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

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 154471089) has the molecular formula C29H38F3N7O3 and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 154471089
• Molecular Formula: C29H38F3N7O3
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.30
• IUPAC Name: 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CNN(/C=C(\N)c1cnn(C)c1C)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(COCCN(C)C)c2OC)ccc1C
• InChI: InChI=1S/C29H38F3N7O3/c1-18-8-9-20(13-26(18)39(34-3)16-24(33)23-15-35-38(6)19(23)2)28(40)36-25-14-22(29(30,31)32)12-21(27(25)41-7)17-42-11-10-37(4)5/h8-9,12-16,34H,10-11,17,33H2,1-7H3,(H,36,40)/b24-16-
• InChIKey: BEBLKOMTFHBGEU-JLPGSUDCSA-N
• XLogP: 4.29
• TPSA: 109.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 154471089) is 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-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-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CNN(/C=C(\N)c1cnn(C)c1C)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(COCCN(C)C)c2OC)ccc1C.

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

The InChIKey is BEBLKOMTFHBGEU-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H38F3N7O3/c1-18-8-9-20(13-26(18)39(34-3)16-24(33)23-15-35-38(6)19(23)2)28(40)36-25-14-22(29(30,31)32)12-21(27(25)41-7)17-42-11-10-37(4)5/h8-9,12-16,34H,10-11,17,33H2,1-7H3,(H,36,40)/b24-16-.

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

3-[[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]-(methylamino)amino]-N-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 589.66 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-[3-[2-(dimethylamino)ethoxymethyl]-2-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 154471089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).