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

C30H39F3N8O — CID 71035195

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

3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71035195) has the molecular formula C30H39F3N8O and a molecular weight of 584.69 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 71035195
• Molecular Formula: C30H39F3N8O
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.32
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN(C)C3CCN(C)CC3)c(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C
• InChI: InChI=1S/C30H39F3N8O/c1-19-6-7-21(14-28(19)41(35)18-27(34)25-16-36-40(5)20(25)2)29(42)37-23-9-8-22(26(15-23)30(31,32)33)17-39(4)24-10-12-38(3)13-11-24/h6-9,14-16,18,24H,10-13,17,34-35H2,1-5H3,(H,37,42)/b27-18-
• InChIKey: SXAIQQDNOIMYSD-IMRQLAEWSA-N
• XLogP: 4.47
• TPSA: 108.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71035195) is 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN(C)C3CCN(C)CC3)c(C(F)(F)F)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-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is SXAIQQDNOIMYSD-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H39F3N8O/c1-19-6-7-21(14-28(19)41(35)18-27(34)25-16-36-40(5)20(25)2)29(42)37-23-9-8-22(26(15-23)30(31,32)33)17-39(4)24-10-12-38(3)13-11-24/h6-9,14-16,18,24H,10-13,17,34-35H2,1-5H3,(H,37,42)/b27-18-.

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

3-[amino-[(Z)-2-amino-2-(1,5-dimethylpyrazol-4-yl)ethenyl]amino]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.69 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71035195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).