[2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane

C49H52ClF10N8O7PS2 — CID 168914529

About [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane

[2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane (PubChem CID 168914529) has the molecular formula C49H52ClF10N8O7PS2 and a molecular weight of 1185.54 g/mol. Its IUPAC name is [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane.

Molecular Properties

• Compound Name: [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane
• PubChem CID: 168914529
• Molecular Formula: C49H52ClF10N8O7PS2
• Molecular Weight: 1185.54 g/mol
• Exact Mass: 1184.27
• IUPAC Name: [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane
• SMILES: CCc1ccc(-c2ccc(Cl)c3c(N(C(=O)N(C)c4ccccc4OP(O)O)S(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.CO.CSC(C)(C)C
• InChI: InChI=1S/C43H36ClF10N8O6PS.C5H12S.CH4O/c1-4-23-9-10-24(25-11-12-28(44)34-36(25)61(19-41(47,48)49)58-39(34)62(70(3)67)40(64)59(2)30-7-5-6-8-31(30)68-69(65)66)35(55-23)29(15-20-13-21(45)16-22(46)14-20)56-32(63)18-60-38-33(37(57-60)43(52,53)54)26-17-27(26)42(38,50)51;1-5(2,3)6-4;1-2/h5-14,16,26-27,29,65-66H,4,15,17-19H2,1-3H3,(H,56,63);1-4H3;2H,1H3/t26-,27+,29?,70?;;/m0../s1
• InChIKey: RCYMXXJKLXPDKJ-HVAZPIQHSA-N
• XLogP: 11.38
• TPSA: 188.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.54
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane?

The IUPAC name of [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane (CID 168914529) is [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane.

What is the SMILES notation for [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane?

The canonical SMILES for [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane is CCc1ccc(-c2ccc(Cl)c3c(N(C(=O)N(C)c4ccccc4OP(O)O)S(C)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1.CO.CSC(C)(C)C.

What is the InChIKey of [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane?

The InChIKey is RCYMXXJKLXPDKJ-HVAZPIQHSA-N. The full InChI is InChI=1S/C43H36ClF10N8O6PS.C5H12S.CH4O/c1-4-23-9-10-24(25-11-12-28(44)34-36(25)61(19-41(47,48)49)58-39(34)62(70(3)67)40(64)59(2)30-7-5-6-8-31(30)68-69(65)66)35(55-23)29(15-20-13-21(45)16-22(46)14-20)56-32(63)18-60-38-33(37(57-60)43(52,53)54)26-17-27(26)42(38,50)51;1-5(2,3)6-4;1-2/h5-14,16,26-27,29,65-66H,4,15,17-19H2,1-3H3,(H,56,63);1-4H3;2H,1H3/t26-,27+,29?,70?;;/m0../s1.

What are the key properties of [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane?

[2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane has a molecular weight of 1185.54 g/mol, XLogP of 11.38, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[4-chloro-7-[2-[2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfinylcarbamoyl]-methylamino]phenyl] dihydrogen phosphite;methanol;2-methyl-2-methylsulfanylpropane is sourced from PubChem (CID 168914529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).