2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine

C55H68F4N8O9 — CID 171638891

About 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine (PubChem CID 171638891) has the molecular formula C55H68F4N8O9 and a molecular weight of 1061.19 g/mol. Its IUPAC name is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine.

Molecular Properties

• Compound Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine
• PubChem CID: 171638891
• Molecular Formula: C55H68F4N8O9
• Molecular Weight: 1061.19 g/mol
• Exact Mass: 1060.50
• IUPAC Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine
• SMILES: CN1CCCC(F)C1.CNc1cccc2c1cc(C#CCNc1ccc(OCCOCCOCCOCCNC(=O)COc3cccc(CNc4cc(-c5c(C)noc5C)cnc4OC)c3)cc1OC)n2CC(F)(F)F
• InChI: InChI=1S/C49H56F3N7O9.C6H12FN/c1-33-47(34(2)68-58-33)36-26-43(48(62-5)57-30-36)56-29-35-9-6-11-38(25-35)67-31-46(60)55-17-18-63-19-20-64-21-22-65-23-24-66-39-14-15-42(45(28-39)61-4)54-16-8-10-37-27-40-41(53-3)12-7-13-44(40)59(37)32-49(50,51)52;1-8-4-2-3-6(7)5-8/h6-7,9,11-15,25-28,30,53-54,56H,16-24,29,31-32H2,1-5H3,(H,55,60);6H,2-5H2,1H3
• InChIKey: OOQMCLBIEXPIIV-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.19
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine?

The IUPAC name of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine (CID 171638891) is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine.

What is the SMILES notation for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine?

The canonical SMILES for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine is CN1CCCC(F)C1.CNc1cccc2c1cc(C#CCNc1ccc(OCCOCCOCCOCCNC(=O)COc3cccc(CNc4cc(-c5c(C)noc5C)cnc4OC)c3)cc1OC)n2CC(F)(F)F.

What is the InChIKey of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine?

The InChIKey is OOQMCLBIEXPIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F3N7O9.C6H12FN/c1-33-47(34(2)68-58-33)36-26-43(48(62-5)57-30-36)56-29-35-9-6-11-38(25-35)67-31-46(60)55-17-18-63-19-20-64-21-22-65-23-24-66-39-14-15-42(45(28-39)61-4)54-16-8-10-37-27-40-41(53-3)12-7-13-44(40)59(37)32-49(50,51)52;1-8-4-2-3-6(7)5-8/h6-7,9,11-15,25-28,30,53-54,56H,16-24,29,31-32H2,1-5H3,(H,55,60);6H,2-5H2,1H3.

What are the key properties of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine?

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine has a molecular weight of 1061.19 g/mol, XLogP of 8.68, 26 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[3-methoxy-4-[3-[4-(methylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;3-fluoro-1-methylpiperidine is sourced from PubChem (CID 171638891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).