5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide

C37H46F3N7O4 — CID 167018441

About 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide

5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide (PubChem CID 167018441) has the molecular formula C37H46F3N7O4 and a molecular weight of 709.81 g/mol. Its IUPAC name is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide.

Molecular Properties

• Compound Name: 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide
• PubChem CID: 167018441
• Molecular Formula: C37H46F3N7O4
• Molecular Weight: 709.81 g/mol
• Exact Mass: 709.36
• IUPAC Name: 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide
• SMILES: CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(Nc4ccc(OCCCN5CCN(CC6CCN(C=O)CC6)CC5)cc4)c(C(N)=O)c3)c2C1
• InChI: InChI=1S/C37H46F3N7O4/c1-36(2)21-31-33(32(49)22-36)34(37(38,39)40)43-47(31)27-6-9-30(29(20-27)35(41)50)42-26-4-7-28(8-5-26)51-19-3-12-44-15-17-45(18-16-44)23-25-10-13-46(24-48)14-11-25/h4-9,20,24-25,42H,3,10-19,21-23H2,1-2H3,(H2,41,50)
• InChIKey: CKOVZWBWBXQIAY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 126.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide?

The IUPAC name of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide (CID 167018441) is 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide.

What is the SMILES notation for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide?

The canonical SMILES for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(Nc4ccc(OCCCN5CCN(CC6CCN(C=O)CC6)CC5)cc4)c(C(N)=O)c3)c2C1.

What is the InChIKey of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide?

The InChIKey is CKOVZWBWBXQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O4/c1-36(2)21-31-33(32(49)22-36)34(37(38,39)40)43-47(31)27-6-9-30(29(20-27)35(41)50)42-26-4-7-28(8-5-26)51-19-3-12-44-15-17-45(18-16-44)23-25-10-13-46(24-48)14-11-25/h4-9,20,24-25,42H,3,10-19,21-23H2,1-2H3,(H2,41,50).

What are the key properties of 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide?

5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide has a molecular weight of 709.81 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[4-[3-[4-[(1-formylpiperidin-4-yl)methyl]piperazin-1-yl]propoxy]anilino]benzamide is sourced from PubChem (CID 167018441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).