tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate

C65H72ClF10N8O13PS2 — CID 168826136

About tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate

tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate (PubChem CID 168826136) has the molecular formula C65H72ClF10N8O13PS2 and a molecular weight of 1493.87 g/mol. Its IUPAC name is tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate
• PubChem CID: 168826136
• Molecular Formula: C65H72ClF10N8O13PS2
• Molecular Weight: 1493.87 g/mol
• Exact Mass: 1492.39
• IUPAC Name: tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate
• SMILES: Cc1cc(CC(=O)NCC(=O)OC(C)(C)C)c(C(C)(C)CC(=O)N(c2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)S(C)(=O)=O)c(OP(=O)(OC(C)C)OC(C)C)c1
• InChI: InChI=1S/C65H72ClF10N8O13PS2/c1-33(2)95-98(89,96-34(3)4)97-47-22-35(5)21-37(26-48(85)77-30-51(88)94-60(6,7)8)54(47)61(9,10)29-50(87)84(100(14,92)93)59-53-45(66)18-17-42(56(53)83(81-59)32-63(69,70)71)41-16-15-40(19-20-62(11,12)99(13,90)91)78-55(41)46(25-36-23-38(67)27-39(68)24-36)79-49(86)31-82-58-52(57(80-82)65(74,75)76)43-28-44(43)64(58,72)73/h15-18,21-24,27,33-34,43-44,46H,25-26,28-32H2,1-14H3,(H,77,85)(H,79,86)/t43-,44+,46-/m0/s1
• InChIKey: BQIBPKPNGLIXDB-DTLWHLCPSA-N
• XLogP: 12.60
• TPSA: 266.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.87
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate?

The IUPAC name of tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate (CID 168826136) is tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate is Cc1cc(CC(=O)NCC(=O)OC(C)(C)C)c(C(C)(C)CC(=O)N(c2nn(CC(F)(F)F)c3c(-c4ccc(C#CC(C)(C)S(C)(=O)=O)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)ccc(Cl)c23)S(C)(=O)=O)c(OP(=O)(OC(C)C)OC(C)C)c1.

What is the InChIKey of tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate?

The InChIKey is BQIBPKPNGLIXDB-DTLWHLCPSA-N. The full InChI is InChI=1S/C65H72ClF10N8O13PS2/c1-33(2)95-98(89,96-34(3)4)97-47-22-35(5)21-37(26-48(85)77-30-51(88)94-60(6,7)8)54(47)61(9,10)29-50(87)84(100(14,92)93)59-53-45(66)18-17-42(56(53)83(81-59)32-63(69,70)71)41-16-15-40(19-20-62(11,12)99(13,90)91)78-55(41)46(25-36-23-38(67)27-39(68)24-36)79-49(86)31-82-58-52(57(80-82)65(74,75)76)43-28-44(43)64(58,72)73/h15-18,21-24,27,33-34,43-44,46H,25-26,28-32H2,1-14H3,(H,77,85)(H,79,86)/t43-,44+,46-/m0/s1.

What are the key properties of tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate?

tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate has a molecular weight of 1493.87 g/mol, XLogP of 12.60, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[2-[4-[[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]-methylsulfonylamino]-2-methyl-4-oxobutan-2-yl]-3-di(propan-2-yloxy)phosphoryloxy-5-methylphenyl]acetyl]amino]acetate is sourced from PubChem (CID 168826136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).