2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid

C38H44F5N5O9S — CID 135340631

About 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid

2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid (PubChem CID 135340631) has the molecular formula C38H44F5N5O9S and a molecular weight of 841.85 g/mol. Its IUPAC name is 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid.

Molecular Properties

• Compound Name: 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid
• PubChem CID: 135340631
• Molecular Formula: C38H44F5N5O9S
• Molecular Weight: 841.85 g/mol
• Exact Mass: 841.28
• IUPAC Name: 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N(CC(F)F)C(=O)O)C(=O)N2C1)O3
• InChI: InChI=1S/C38H44F5N5O9S/c1-35(14-15-35)58(54,55)46-33(51)37-17-21(37)8-6-4-3-5-7-9-26(47(34(52)53)19-28(39)40)32(50)48-20-36(18-27(48)31(49)45-37)13-12-23-24-16-22(56-2)10-11-25(24)44-30(29(23)57-36)38(41,42)43/h6,8,10-11,16,21,26-28H,3-5,7,9,12-15,17-20H2,1-2H3,(H,45,49)(H,46,51)(H,52,53)/b8-6-/t21-,26+,27+,36-,37-/m1/s1
• InChIKey: OQONQOILOYGEGJ-QQZODCBKSA-N
• XLogP: 4.93
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	841.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid?

The IUPAC name of 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid (CID 135340631) is 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid.

What is the SMILES notation for 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid?

The canonical SMILES for 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid is COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N(CC(F)F)C(=O)O)C(=O)N2C1)O3.

What is the InChIKey of 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid?

The InChIKey is OQONQOILOYGEGJ-QQZODCBKSA-N. The full InChI is InChI=1S/C38H44F5N5O9S/c1-35(14-15-35)58(54,55)46-33(51)37-17-21(37)8-6-4-3-5-7-9-26(47(34(52)53)19-28(39)40)32(50)48-20-36(18-27(48)31(49)45-37)13-12-23-24-16-22(56-2)10-11-25(24)44-30(29(23)57-36)38(41,42)43/h6,8,10-11,16,21,26-28H,3-5,7,9,12-15,17-20H2,1-2H3,(H,45,49)(H,46,51)(H,52,53)/b8-6-/t21-,26+,27+,36-,37-/m1/s1.

What are the key properties of 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid?

2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid has a molecular weight of 841.85 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl-[(1'S,3R,4'R,6'S,7'Z,14'S)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamic acid is sourced from PubChem (CID 135340631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).