2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate

C48H54ClF10N8O12PS2 — CID 168915736

About 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate

2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate (PubChem CID 168915736) has the molecular formula C48H54ClF10N8O12PS2 and a molecular weight of 1255.54 g/mol. Its IUPAC name is 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate.

Molecular Properties

• Compound Name: 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate
• PubChem CID: 168915736
• Molecular Formula: C48H54ClF10N8O12PS2
• Molecular Weight: 1255.54 g/mol
• Exact Mass: 1254.26
• IUPAC Name: 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate
• SMILES: CCc1ccc(-c2ccc(Cl)c3c(N(SC)C(=O)OCCN(C)CC(=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.CS(=O)C(C)(C)C.O=COCOP(=O)(O)O
• InChI: InChI=1S/C41H37ClF10N8O5S.C5H12OS.C2H5O6P/c1-4-22-5-6-23(24-7-8-27(42)32-34(24)59(18-39(45,46)47)56-37(32)60(66-3)38(64)65-10-9-57(2)17-30(62)63)33(53-22)28(13-19-11-20(43)14-21(44)12-19)54-29(61)16-58-36-31(35(55-58)41(50,51)52)25-15-26(25)40(36,48)49;1-5(2,3)7(4)6;3-1-7-2-8-9(4,5)6/h5-8,11-12,14,25-26,28H,4,9-10,13,15-18H2,1-3H3,(H,54,61)(H,62,63);1-4H3;1H,2H2,(H2,4,5,6)/t25-,26+,28-;;/m0../s1
• InChIKey: OAFDZYNMGKMETH-AQKIWXTHSA-N
• XLogP: 9.31
• TPSA: 257.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.54
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate?

The IUPAC name of 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate (CID 168915736) is 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate.

What is the SMILES notation for 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate?

The canonical SMILES for 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate is CCc1ccc(-c2ccc(Cl)c3c(N(SC)C(=O)OCCN(C)CC(=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.CS(=O)C(C)(C)C.O=COCOP(=O)(O)O.

What is the InChIKey of 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate?

The InChIKey is OAFDZYNMGKMETH-AQKIWXTHSA-N. The full InChI is InChI=1S/C41H37ClF10N8O5S.C5H12OS.C2H5O6P/c1-4-22-5-6-23(24-7-8-27(42)32-34(24)59(18-39(45,46)47)56-37(32)60(66-3)38(64)65-10-9-57(2)17-30(62)63)33(53-22)28(13-19-11-20(43)14-21(44)12-19)54-29(61)16-58-36-31(35(55-58)41(50,51)52)25-15-26(25)40(36,48)49;1-5(2,3)7(4)6;3-1-7-2-8-9(4,5)6/h5-8,11-12,14,25-26,28H,4,9-10,13,15-18H2,1-3H3,(H,54,61)(H,62,63);1-4H3;1H,2H2,(H2,4,5,6)/t25-,26+,28-;;/m0../s1.

What are the key properties of 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate?

2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate has a molecular weight of 1255.54 g/mol, XLogP of 9.31, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[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-ethyl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfanylcarbamoyl]oxyethyl-methylamino]acetic acid;2-methyl-2-methylsulfinylpropane;phosphonooxymethyl formate is sourced from PubChem (CID 168915736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).