[[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium

C40H47F4N5O5S — CID 174318364

About [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium

[[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium (PubChem CID 174318364) has the molecular formula C40H47F4N5O5S and a molecular weight of 785.90 g/mol. Its IUPAC name is [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium.

Molecular Properties

• Compound Name: [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium
• PubChem CID: 174318364
• Molecular Formula: C40H47F4N5O5S
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.32
• IUPAC Name: [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium
• SMILES: C[S+]([O-])NC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2CC2(C)C)C3)cccc1C1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C40H47F4N5O5S/c1-38(2)15-33(38)37(52)48-23-39(24-48)22-47(36(51)28-16-45-49(18-28)17-25-7-13-31(41)14-8-25)19-30(39)21-54-20-27-5-4-6-32(34(27)35(50)46-55(3)53)26-9-11-29(12-10-26)40(42,43)44/h4-8,13-14,16,18,26,29-30,33H,9-12,15,17,19-24H2,1-3H3,(H,46,50)
• InChIKey: ZITJBKAXEQMTPA-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium?

The IUPAC name of [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium (CID 174318364) is [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium.

What is the SMILES notation for [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium?

The canonical SMILES for [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium is C[S+]([O-])NC(=O)c1c(COCC2CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC23CN(C(=O)C2CC2(C)C)C3)cccc1C1CCC(C(F)(F)F)CC1.

What is the InChIKey of [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium?

The InChIKey is ZITJBKAXEQMTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F4N5O5S/c1-38(2)15-33(38)37(52)48-23-39(24-48)22-47(36(51)28-16-45-49(18-28)17-25-7-13-31(41)14-8-25)19-30(39)21-54-20-27-5-4-6-32(34(27)35(50)46-55(3)53)26-9-11-29(12-10-26)40(42,43)44/h4-8,13-14,16,18,26,29-30,33H,9-12,15,17,19-24H2,1-3H3,(H,46,50).

What are the key properties of [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium?

[[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium has a molecular weight of 785.90 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[2-(2,2-dimethylcyclopropanecarbonyl)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-[4-(trifluoromethyl)cyclohexyl]benzoyl]amino]-methyl-oxidosulfanium is sourced from PubChem (CID 174318364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).