2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C53H61F4N7O9 — CID 171638823

About 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 171638823) has the molecular formula C53H61F4N7O9 and a molecular weight of 1016.10 g/mol. Its IUPAC name is 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 171638823
• Molecular Formula: C53H61F4N7O9
• Molecular Weight: 1016.10 g/mol
• Exact Mass: 1015.45
• IUPAC Name: 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: COc1cc(OCCOCCOCCOCCNC(=O)COc2cccc(Cn3cc(-c4c(C)noc4C)ccc3=O)c2)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C53H61F4N7O9/c1-36-52(37(2)73-61-36)39-13-16-51(66)63(32-39)31-38-8-5-10-41(28-38)72-34-50(65)59-19-21-68-22-23-69-24-25-70-26-27-71-42-14-15-47(49(30-42)67-4)58-18-7-9-40-29-43-45(60-46-17-20-62(3)33-44(46)54)11-6-12-48(43)64(40)35-53(55,56)57/h5-6,8,10-16,28-30,32,44,46,58,60H,17-27,31,33-35H2,1-4H3,(H,59,65)/t44-,46+/m0/s1
• InChIKey: VZZJLXFFGUSPPV-HWFLAPBPSA-N
• XLogP: 7.24
• TPSA: 164.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.10
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 171638823) is 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is COc1cc(OCCOCCOCCOCCNC(=O)COc2cccc(Cn3cc(-c4c(C)noc4C)ccc3=O)c2)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is VZZJLXFFGUSPPV-HWFLAPBPSA-N. The full InChI is InChI=1S/C53H61F4N7O9/c1-36-52(37(2)73-61-36)39-13-16-51(66)63(32-39)31-38-8-5-10-41(28-38)72-34-50(65)59-19-21-68-22-23-69-24-25-70-26-27-71-42-14-15-47(49(30-42)67-4)58-18-7-9-40-29-43-45(60-46-17-20-62(3)33-44(46)54)11-6-12-48(43)64(40)35-53(55,56)57/h5-6,8,10-16,28-30,32,44,46,58,60H,17-27,31,33-35H2,1-4H3,(H,59,65)/t44-,46+/m0/s1.

What are the key properties of 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1016.10 g/mol, XLogP of 7.24, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]-N-[2-[2-[2-[2-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 171638823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).