2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide

C48H42ClF2N9O5 — CID 155308369

About 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide

2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide (PubChem CID 155308369) has the molecular formula C48H42ClF2N9O5 and a molecular weight of 898.37 g/mol. Its IUPAC name is 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide
• PubChem CID: 155308369
• Molecular Formula: C48H42ClF2N9O5
• Molecular Weight: 898.37 g/mol
• Exact Mass: 897.30
• IUPAC Name: 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide
• SMILES: CC/C(=C(/c1ccc(OCCOCCOCC(=O)Nc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F
• InChI: InChI=1S/C48H42ClF2N9O5/c1-3-35(36-14-9-31(49)21-38(36)51)42(29-8-15-39-30(20-29)24-53-57-39)27-6-12-34(13-7-27)65-19-18-63-16-17-64-25-41(61)55-33-10-4-28(5-11-33)45-44(47-52-26-54-60(47)2)46-43-37(48(62)59-58-46)22-32(50)23-40(43)56-45/h4-15,20-24,26,44-45,56H,3,16-19,25H2,1-2H3,(H,53,57)(H,55,61)(H,59,62)/b42-35+/t44-,45-/m1/s1
• InChIKey: UNBPIYQWOBGZKI-AUGPBOOOSA-N
• XLogP: 8.58
• TPSA: 173.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.37
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?

The IUPAC name of 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide (CID 155308369) is 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide.

What is the SMILES notation for 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?

The canonical SMILES for 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide is CC/C(=C(/c1ccc(OCCOCCOCC(=O)Nc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)c1ccc2[nH]ncc2c1)c1ccc(Cl)cc1F.

What is the InChIKey of 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?

The InChIKey is UNBPIYQWOBGZKI-AUGPBOOOSA-N. The full InChI is InChI=1S/C48H42ClF2N9O5/c1-3-35(36-14-9-31(49)21-38(36)51)42(29-8-15-39-30(20-29)24-53-57-39)27-6-12-34(13-7-27)65-19-18-63-16-17-64-25-41(61)55-33-10-4-28(5-11-33)45-44(47-52-26-54-60(47)2)46-43-37(48(62)59-58-46)22-32(50)23-40(43)56-45/h4-15,20-24,26,44-45,56H,3,16-19,25H2,1-2H3,(H,53,57)(H,55,61)(H,59,62)/b42-35+/t44-,45-/m1/s1.

What are the key properties of 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide?

2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide has a molecular weight of 898.37 g/mol, XLogP of 8.58, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[(E)-2-(4-chloro-2-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenoxy]ethoxy]ethoxy]-N-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]phenyl]acetamide is sourced from PubChem (CID 155308369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).