6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

C30H27F3N4O3 — CID 139254189

About 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 139254189) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 139254189
• Molecular Formula: C30H27F3N4O3
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.20
• IUPAC Name: 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc(-n3nc(-c4ccc(C(F)(F)F)cc4)c4c3CC(C)(C)CC4=O)nc2)cc1
• InChI: InChI=1S/C30H27F3N4O3/c1-29(2)14-23-26(24(38)15-29)27(19-6-9-21(10-7-19)30(31,32)33)36-37(23)25-13-8-20(17-34-25)28(39)35-16-18-4-11-22(40-3)12-5-18/h4-13,17H,14-16H2,1-3H3,(H,35,39)
• InChIKey: UYLKRRZORTWNMG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 139254189) is 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2ccc(-n3nc(-c4ccc(C(F)(F)F)cc4)c4c3CC(C)(C)CC4=O)nc2)cc1.

What is the InChIKey of 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?

The InChIKey is UYLKRRZORTWNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-29(2)14-23-26(24(38)15-29)27(19-6-9-21(10-7-19)30(31,32)33)36-37(23)25-13-8-20(17-34-25)28(39)35-16-18-4-11-22(40-3)12-5-18/h4-13,17H,14-16H2,1-3H3,(H,35,39).

What are the key properties of 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?

6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6,6-dimethyl-4-oxo-3-[4-(trifluoromethyl)phenyl]-5,7-dihydroindazol-1-yl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 139254189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).