2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate

C41H41ClF10N7O9PS2 — CID 170187489

About 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate

2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate (PubChem CID 170187489) has the molecular formula C41H41ClF10N7O9PS2 and a molecular weight of 1096.36 g/mol. Its IUPAC name is 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate
• PubChem CID: 170187489
• Molecular Formula: C41H41ClF10N7O9PS2
• Molecular Weight: 1096.36 g/mol
• Exact Mass: 1095.17
• IUPAC Name: 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate
• SMILES: CC(C)(CCc1ccc(-c2ccc(Cl)c3c(N(CCOP(=O)(O)O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC32)n1)S(C)(=O)=O
• InChI: InChI=1S/C41H41ClF10N7O9PS2/c1-38(2,70(3,64)65)10-9-23-5-6-24(25-7-8-28(42)32-34(25)58(19-39(45,46)47)56-37(32)59(71(4,66)67)11-12-68-69(61,62)63)33(53-23)29(15-20-13-21(43)16-22(44)14-20)54-30(60)18-57-36-31(35(55-57)41(50,51)52)26-17-27(26)40(36,48)49/h5-8,13-14,16,26-27,29H,9-12,15,17-19H2,1-4H3,(H,54,60)(H2,61,62,63)/t26?,27-,29+/m1/s1
• InChIKey: NGANYNQZIDYJNU-OCDUHGDJSA-N
• XLogP: 7.75
• TPSA: 215.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.36
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate (CID 170187489) is 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate is CC(C)(CCc1ccc(-c2ccc(Cl)c3c(N(CCOP(=O)(O)O)S(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2CC32)n1)S(C)(=O)=O.

What is the InChIKey of 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate?

The InChIKey is NGANYNQZIDYJNU-OCDUHGDJSA-N. The full InChI is InChI=1S/C41H41ClF10N7O9PS2/c1-38(2,70(3,64)65)10-9-23-5-6-24(25-7-8-28(42)32-34(25)58(19-39(45,46)47)56-37(32)59(71(4,66)67)11-12-68-69(61,62)63)33(53-23)29(15-20-13-21(43)16-22(44)14-20)54-30(60)18-57-36-31(35(55-57)41(50,51)52)26-17-27(26)40(36,48)49/h5-8,13-14,16,26-27,29H,9-12,15,17-19H2,1-4H3,(H,54,60)(H2,61,62,63)/t26?,27-,29+/m1/s1.

What are the key properties of 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate?

2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate has a molecular weight of 1096.36 g/mol, XLogP of 7.75, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(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-(3-methyl-3-methylsulfonylbutyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylamino]ethyl dihydrogen phosphate is sourced from PubChem (CID 170187489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).