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

C49H45ClF10N9O14PS2 — CID 168915913

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

3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid (PubChem CID 168915913) has the molecular formula C49H45ClF10N9O14PS2 and a molecular weight of 1304.49 g/mol. Its IUPAC name is 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid
• PubChem CID: 168915913
• Molecular Formula: C49H45ClF10N9O14PS2
• Molecular Weight: 1304.49 g/mol
• Exact Mass: 1303.18
• IUPAC Name: 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid
• SMILES: CN(CCN(CCC(=O)O)C(=O)N(c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)(=O)=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)ccc(Cl)c12)S(C)(=O)=O)C(=O)OCOP(=O)(O)O
• InChI: InChI=1S/C49H45ClF10N9O14PS2/c1-46(2,85(4,78)79)14-12-28-6-7-29(39(61-28)34(20-25-18-26(51)21-27(52)19-25)62-35(70)22-67-42-37(41(63-67)49(58,59)60)31-8-10-32(31)48(42,56)57)30-9-11-33(50)38-40(30)68(23-47(53,54)55)64-43(38)69(86(5,80)81)44(73)66(15-13-36(71)72)17-16-65(3)45(74)82-24-83-84(75,76)77/h6-7,9,11,18-19,21,31-32,34H,13,15-17,20,22-24H2,1-5H3,(H,62,70)(H,71,72)(H2,75,76,77)/t31-,32+,34-/m0/s1
• InChIKey: XBJHGZLVTBDGAC-MVIDNBQJSA-N
• XLogP: 6.70
• TPSA: 303.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.49
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid (CID 168915913) is 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid is CN(CCN(CCC(=O)O)C(=O)N(c1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(C)(=O)=O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C#C[C@H]43)ccc(Cl)c12)S(C)(=O)=O)C(=O)OCOP(=O)(O)O.

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

The InChIKey is XBJHGZLVTBDGAC-MVIDNBQJSA-N. The full InChI is InChI=1S/C49H45ClF10N9O14PS2/c1-46(2,85(4,78)79)14-12-28-6-7-29(39(61-28)34(20-25-18-26(51)21-27(52)19-25)62-35(70)22-67-42-37(41(63-67)49(58,59)60)31-8-10-32(31)48(42,56)57)30-9-11-33(50)38-40(30)68(23-47(53,54)55)64-43(38)69(86(5,80)81)44(73)66(15-13-36(71)72)17-16-65(3)45(74)82-24-83-84(75,76)77/h6-7,9,11,18-19,21,31-32,34H,13,15-17,20,22-24H2,1-5H3,(H,62,70)(H,71,72)(H2,75,76,77)/t31-,32+,34-/m0/s1.

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

3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid has a molecular weight of 1304.49 g/mol, XLogP of 6.70, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-chloro-7-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,5S)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-3-yn-8-yl]acetyl]amino]ethyl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-methylsulfonylcarbamoyl]-[2-[methyl(phosphonooxymethoxycarbonyl)amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 168915913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).