2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C54H66F3N9O8S — CID 177247451

About 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 177247451) has the molecular formula C54H66F3N9O8S and a molecular weight of 1058.24 g/mol. Its IUPAC name is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 177247451
• Molecular Formula: C54H66F3N9O8S
• Molecular Weight: 1058.24 g/mol
• Exact Mass: 1057.47
• IUPAC Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: COc1cc(SN(C)CCOCCOCCOCCNC(=O)COc2cccc(CNc3cc(-c4c(C)noc4C)c[nH]c3=O)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C54H66F3N9O8S/c1-37-52(38(2)74-63-37)40-30-48(53(68)61-34-40)60-33-39-9-6-11-43(29-39)73-35-51(67)59-19-23-70-25-27-72-28-26-71-24-22-65(4)75-44-14-15-47(50(32-44)69-5)58-18-8-10-42-31-45-46(62-41-16-20-64(3)21-17-41)12-7-13-49(45)66(42)36-54(55,56)57/h6-7,9,11-15,29-32,34,41,58,60,62H,16-28,33,35-36H2,1-5H3,(H,59,67)(H,61,68)
• InChIKey: JGVYVKPTGKUIKR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 181.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.24
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 177247451) is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is COc1cc(SN(C)CCOCCOCCOCCNC(=O)COc2cccc(CNc3cc(-c4c(C)noc4C)c[nH]c3=O)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is JGVYVKPTGKUIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66F3N9O8S/c1-37-52(38(2)74-63-37)40-30-48(53(68)61-34-40)60-33-39-9-6-11-43(29-39)73-35-51(67)59-19-23-70-25-27-72-28-26-71-24-22-65(4)75-44-14-15-47(50(32-44)69-5)58-18-8-10-42-31-45-46(62-41-16-20-64(3)21-17-41)12-7-13-49(45)66(42)36-54(55,56)57/h6-7,9,11-15,29-32,34,41,58,60,62H,16-28,33,35-36H2,1-5H3,(H,59,67)(H,61,68).

What are the key properties of 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1058.24 g/mol, XLogP of 7.94, 27 rotatable bonds, 5 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-oxo-1H-pyridin-3-yl]amino]methyl]phenoxy]-N-[2-[2-[2-[2-[[3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenyl]sulfanyl-methylamino]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 177247451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).