1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate

C34H44F3N5O5S — CID 155438770

About 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate

1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate (PubChem CID 155438770) has the molecular formula C34H44F3N5O5S and a molecular weight of 691.82 g/mol. Its IUPAC name is 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate.

Molecular Properties

• Compound Name: 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate
• PubChem CID: 155438770
• Molecular Formula: C34H44F3N5O5S
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.30
• IUPAC Name: 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate
• SMILES: COc1cc2nn(C3CCC(CN4CCC5(CC4)CC(CC(C)OS(C)(=O)=O)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C34H44F3N5O5S/c1-22(47-48(3,44)45)15-24-18-33(19-24)11-13-41(14-12-33)20-23-7-9-26(10-8-23)42-21-25-16-29(30(46-2)17-28(25)40-42)39-32(43)27-5-4-6-31(38-27)34(35,36)37/h4-6,16-17,21-24,26H,7-15,18-20H2,1-3H3,(H,39,43)
• InChIKey: SGGYEXCTQOFBOO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate?

The IUPAC name of 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate (CID 155438770) is 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate.

What is the SMILES notation for 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate?

The canonical SMILES for 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate is COc1cc2nn(C3CCC(CN4CCC5(CC4)CC(CC(C)OS(C)(=O)=O)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate?

The InChIKey is SGGYEXCTQOFBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44F3N5O5S/c1-22(47-48(3,44)45)15-24-18-33(19-24)11-13-41(14-12-33)20-23-7-9-26(10-8-23)42-21-25-16-29(30(46-2)17-28(25)40-42)39-32(43)27-5-4-6-31(38-27)34(35,36)37/h4-6,16-17,21-24,26H,7-15,18-20H2,1-3H3,(H,39,43).

What are the key properties of 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate?

1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate has a molecular weight of 691.82 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[[4-[6-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-2-yl methanesulfonate is sourced from PubChem (CID 155438770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).