N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide

C33H36F4N4O5S — CID 59152118

About N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide

N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (PubChem CID 59152118) has the molecular formula C33H36F4N4O5S and a molecular weight of 676.73 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
• PubChem CID: 59152118
• Molecular Formula: C33H36F4N4O5S
• Molecular Weight: 676.73 g/mol
• Exact Mass: 676.23
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1)C(F)(F)F
• InChI: InChI=1S/C33H36F4N4O5S/c1-20-12-27(38-19-32(43,33(35,36)37)18-31(2,3)26-15-22(34)8-9-29(26)46-4)25-16-39-41(28(25)13-20)24-7-5-6-21(14-24)30(42)40-23-10-11-47(44,45)17-23/h5-9,12-16,23,38,43H,10-11,17-19H2,1-4H3,(H,40,42)
• InChIKey: ZSWQYZXBYQQEAN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 122.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide (CID 59152118) is N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide is COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cc(C)cc2c1cnn2-c1cccc(C(=O)NC2CCS(=O)(=O)C2)c1)C(F)(F)F.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

The InChIKey is ZSWQYZXBYQQEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N4O5S/c1-20-12-27(38-19-32(43,33(35,36)37)18-31(2,3)26-15-22(34)8-9-29(26)46-4)25-16-39-41(28(25)13-20)24-7-5-6-21(14-24)30(42)40-23-10-11-47(44,45)17-23/h5-9,12-16,23,38,43H,10-11,17-19H2,1-4H3,(H,40,42).

What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide?

N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide has a molecular weight of 676.73 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-3-[4-[[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino]-6-methylindazol-1-yl]benzamide is sourced from PubChem (CID 59152118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).