4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane

C41H47F5I2N9OPS — CID 178018572

About 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane

4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane (PubChem CID 178018572) has the molecular formula C41H47F5I2N9OPS and a molecular weight of 1093.73 g/mol. Its IUPAC name is 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane.

Molecular Properties

• Compound Name: 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
• PubChem CID: 178018572
• Molecular Formula: C41H47F5I2N9OPS
• Molecular Weight: 1093.73 g/mol
• Exact Mass: 1093.14
• IUPAC Name: 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane
• SMILES: CC.Cc1cc2c(cnn2PI)c(-c2nccc3c4c(N5CC6CCC(C5)N6)nc(OC[C@]5(CN6CCC(CCC#CSI)CC6)CC5(F)F)nc4n(C)c23)c1C(F)(F)F
• InChI: InChI=1S/C39H41F5I2N9OPS.C2H6/c1-22-15-28-27(16-48-55(28)57-45)29(31(22)39(42,43)44)32-33-26(8-11-47-32)30-34(52(33)2)50-36(51-35(30)54-17-24-6-7-25(18-54)49-24)56-21-37(19-38(37,40)41)20-53-12-9-23(10-13-53)5-3-4-14-58-46;1-2/h8,11,15-16,23-25,49,57H,3,5-7,9-10,12-13,17-21H2,1-2H3;1-2H3/t24?,25?,37-;/m1./s1
• InChIKey: IYJKUFWSCTYLBF-UYOMCVRLSA-N
• XLogP: 10.56
• TPSA: 89.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.73
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?

The IUPAC name of 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane (CID 178018572) is 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane.

What is the SMILES notation for 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?

The canonical SMILES for 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane is CC.Cc1cc2c(cnn2PI)c(-c2nccc3c4c(N5CC6CCC(C5)N6)nc(OC[C@]5(CN6CCC(CCC#CSI)CC6)CC5(F)F)nc4n(C)c23)c1C(F)(F)F.

What is the InChIKey of 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?

The InChIKey is IYJKUFWSCTYLBF-UYOMCVRLSA-N. The full InChI is InChI=1S/C39H41F5I2N9OPS.C2H6/c1-22-15-28-27(16-48-55(28)57-45)29(31(22)39(42,43)44)32-33-26(8-11-47-32)30-34(52(33)2)50-36(51-35(30)54-17-24-6-7-25(18-54)49-24)56-21-37(19-38(37,40)41)20-53-12-9-23(10-13-53)5-3-4-14-58-46;1-2/h8,11,15-16,23-25,49,57H,3,5-7,9-10,12-13,17-21H2,1-2H3;1-2H3/t24?,25?,37-;/m1./s1.

What are the key properties of 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane?

4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane has a molecular weight of 1093.73 g/mol, XLogP of 10.56, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[(1R)-1-[[3-(3,8-diazabicyclo[3.2.1]octan-3-yl)-10-[1-iodophosphanyl-6-methyl-5-(trifluoromethyl)indazol-4-yl]-8-methyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]oxymethyl]-2,2-difluorocyclopropyl]methyl]piperidin-4-yl]but-1-ynyl thiohypoiodite;ethane is sourced from PubChem (CID 178018572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).