14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H44F4N8O6S — CID 77491920

About 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 77491920) has the molecular formula C37H44F4N8O6S and a molecular weight of 804.87 g/mol. Its IUPAC name is 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 77491920
• Molecular Formula: C37H44F4N8O6S
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.30
• IUPAC Name: 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)n1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(Nc4ccc(F)c(C(F)(F)F)c4)C(=O)N3C2)nc2cncnc21
• InChI: InChI=1S/C37H44F4N8O6S/c1-21(2)49-30-28(18-42-20-43-30)45-34(49)55-24-16-29-31(50)46-36(33(52)47-56(53,54)35(3)13-14-35)17-22(36)9-7-5-4-6-8-10-27(32(51)48(29)19-24)44-23-11-12-26(38)25(15-23)37(39,40)41/h7,9,11-12,15,18,20-22,24,27,29,44H,4-6,8,10,13-14,16-17,19H2,1-3H3,(H,46,50)(H,47,52)
• InChIKey: QISBLLTWKMRSEB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 177.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 77491920) is 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)n1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(Nc4ccc(F)c(C(F)(F)F)c4)C(=O)N3C2)nc2cncnc21.

What is the InChIKey of 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is QISBLLTWKMRSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F4N8O6S/c1-21(2)49-30-28(18-42-20-43-30)45-34(49)55-24-16-29-31(50)46-36(33(52)47-56(53,54)35(3)13-14-35)17-22(36)9-7-5-4-6-8-10-27(32(51)48(29)19-24)44-23-11-12-26(38)25(15-23)37(39,40)41/h7,9,11-12,15,18,20-22,24,27,29,44H,4-6,8,10,13-14,16-17,19H2,1-3H3,(H,46,50)(H,47,52).

What are the key properties of 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 804.87 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-fluoro-3-(trifluoromethyl)anilino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(9-propan-2-ylpurin-8-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 77491920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).