3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid

C36H41F3N6O5 — CID 170419391

About 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid

3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419391) has the molecular formula C36H41F3N6O5 and a molecular weight of 694.76 g/mol. Its IUPAC name is 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
• PubChem CID: 170419391
• Molecular Formula: C36H41F3N6O5
• Molecular Weight: 694.76 g/mol
• Exact Mass: 694.31
• IUPAC Name: 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
• SMILES: CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CCc6c(cnn6C)C5)ccc43)nc1C(F)(F)F)(C(=O)O)C2
• InChI: InChI=1S/C36H41F3N6O5/c1-20-11-21-13-23(12-20)35(16-21,32(47)48)43-31(46)26-18-40-33(42-30(26)36(37,38)39)45-19-34(7-9-49-10-8-34)27-15-25(4-6-29(27)45)50-24-3-5-28-22(14-24)17-41-44(28)2/h4,6,15,17-18,20-21,23-24H,3,5,7-14,16,19H2,1-2H3,(H,43,46)(H,47,48)
• InChIKey: RJQSULTUVIGTTL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.76
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?

The IUPAC name of 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid (CID 170419391) is 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid.

What is the SMILES notation for 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?

The canonical SMILES for 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1cnc(N3CC4(CCOCC4)c4cc(OC5CCc6c(cnn6C)C5)ccc43)nc1C(F)(F)F)(C(=O)O)C2.

What is the InChIKey of 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?

The InChIKey is RJQSULTUVIGTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O5/c1-20-11-21-13-23(12-20)35(16-21,32(47)48)43-31(46)26-18-40-33(42-30(26)36(37,38)39)45-19-34(7-9-49-10-8-34)27-15-25(4-6-29(27)45)50-24-3-5-28-22(14-24)17-41-44(28)2/h4,6,15,17-18,20-21,23-24H,3,5,7-14,16,19H2,1-2H3,(H,43,46)(H,47,48).

What are the key properties of 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid?

3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 694.76 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-6-[[2-[5-[(1-methyl-4,5,6,7-tetrahydroindazol-5-yl)oxy]spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).