[(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate

C45H42ClF10N8O10PS2 — CID 168825879

About [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate

[(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (PubChem CID 168825879) has the molecular formula C45H42ClF10N8O10PS2 and a molecular weight of 1175.42 g/mol. Its IUPAC name is [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
• PubChem CID: 168825879
• Molecular Formula: C45H42ClF10N8O10PS2
• Molecular Weight: 1175.42 g/mol
• Exact Mass: 1174.17
• IUPAC Name: [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)N4CCC[C@H]4COP(=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]2C[C@H]32)n1)S(C)(=O)=O
• InChI: InChI=1S/C45H42ClF10N8O10PS2/c1-42(2,76(3,70)71)12-11-25-7-8-27(28-9-10-31(46)35-37(28)63(21-43(49,50)51)60-40(35)64(77(4,72)73)41(66)61-13-5-6-26(61)20-74-75(67,68)69)36(57-25)32(16-22-14-23(47)17-24(48)15-22)58-33(65)19-62-39-34(38(59-62)45(54,55)56)29-18-30(29)44(39,52)53/h7-10,14-15,17,26,29-30,32H,5-6,13,16,18-21H2,1-4H3,(H,58,65)(H2,67,68,69)/t26-,29-,30+,32-/m0/s1
• InChIKey: CAUNNTLFQVHTQC-BWMGRVJCSA-N
• XLogP: 7.75
• TPSA: 236.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.42
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate (CID 168825879) is [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(N(C(=O)N4CCC[C@H]4COP(=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]2C[C@H]32)n1)S(C)(=O)=O.

What is the InChIKey of [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

The InChIKey is CAUNNTLFQVHTQC-BWMGRVJCSA-N. The full InChI is InChI=1S/C45H42ClF10N8O10PS2/c1-42(2,76(3,70)71)12-11-25-7-8-27(28-9-10-31(46)35-37(28)63(21-43(49,50)51)60-40(35)64(77(4,72)73)41(66)61-13-5-6-26(61)20-74-75(67,68)69)36(57-25)32(16-22-14-23(47)17-24(48)15-22)58-33(65)19-62-39-34(38(59-62)45(54,55)56)29-18-30(29)44(39,52)53/h7-10,14-15,17,26,29-30,32H,5-6,13,16,18-21H2,1-4H3,(H,58,65)(H2,67,68,69)/t26-,29-,30+,32-/m0/s1.

What are the key properties of [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate?

[(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate has a molecular weight of 1175.42 g/mol, XLogP of 7.75, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-chloro-7-[2-[(1S)-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-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]pyrrolidin-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 168825879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).