2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid

C45H38F10N8O10S2 — CID 168915966

About 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid

2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid (PubChem CID 168915966) has the molecular formula C45H38F10N8O10S2 and a molecular weight of 1104.96 g/mol. Its IUPAC name is 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid
• PubChem CID: 168915966
• Molecular Formula: C45H38F10N8O10S2
• Molecular Weight: 1104.96 g/mol
• Exact Mass: 1104.20
• IUPAC Name: 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid
• SMILES: Cc1ccc(-c2ccc(C#CC(C)(C)S(C)(=O)=O)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C=C[C@H]32)c2c1c(N(C(=O)NC(C(=O)O)C(=O)O)S(C)(=O)=O)nn2CC(F)(F)F
• InChI: InChI=1S/C45H38F10N8O10S2/c1-20-6-8-26(35-31(20)38(60-62(35)19-43(48,49)50)63(75(5,72)73)41(69)58-34(39(65)66)40(67)68)25-9-7-24(12-13-42(2,3)74(4,70)71)56-33(25)29(16-21-14-22(46)17-23(47)15-21)57-30(64)18-61-37-32(36(59-61)45(53,54)55)27-10-11-28(27)44(37,51)52/h6-11,14-15,17,27-29,34H,16,18-19H2,1-5H3,(H,57,64)(H,58,69)(H,65,66)(H,67,68)/t27-,28+,29-/m0/s1
• InChIKey: AYNDLOWKWCXSIA-NHKHRBQYSA-N
• XLogP: 6.13
• TPSA: 252.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.96
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid?

The IUPAC name of 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid (CID 168915966) is 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid.

What is the SMILES notation for 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid?

The canonical SMILES for 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid is Cc1ccc(-c2ccc(C#CC(C)(C)S(C)(=O)=O)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C=C[C@H]32)c2c1c(N(C(=O)NC(C(=O)O)C(=O)O)S(C)(=O)=O)nn2CC(F)(F)F.

What is the InChIKey of 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid?

The InChIKey is AYNDLOWKWCXSIA-NHKHRBQYSA-N. The full InChI is InChI=1S/C45H38F10N8O10S2/c1-20-6-8-26(35-31(20)38(60-62(35)19-43(48,49)50)63(75(5,72)73)41(69)58-34(39(65)66)40(67)68)25-9-7-24(12-13-42(2,3)74(4,70)71)56-33(25)29(16-21-14-22(46)17-23(47)15-21)57-30(64)18-61-37-32(36(59-61)45(53,54)55)27-10-11-28(27)44(37,51)52/h6-11,14-15,17,27-29,34H,16,18-19H2,1-5H3,(H,57,64)(H,58,69)(H,65,66)(H,67,68)/t27-,28+,29-/m0/s1.

What are the key properties of 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid?

2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid has a molecular weight of 1104.96 g/mol, XLogP of 6.13, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-4-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]amino]propanedioic acid is sourced from PubChem (CID 168915966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).