4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide

C56H69F3N8O8S — CID 171638261

About 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide

4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide (PubChem CID 171638261) has the molecular formula C56H69F3N8O8S and a molecular weight of 1071.28 g/mol. Its IUPAC name is 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide.

Molecular Properties

• Compound Name: 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide
• PubChem CID: 171638261
• Molecular Formula: C56H69F3N8O8S
• Molecular Weight: 1071.28 g/mol
• Exact Mass: 1070.49
• IUPAC Name: 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide
• SMILES: COc1cc(SN(C)CCOCCOCCOCCNC(=O)CCCOc2cccc(Cn3cc(-c4c(C)noc4C)ccc3=O)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C56H69F3N8O8S/c1-40-55(41(2)75-63-40)43-16-19-54(69)66(38-43)37-42-10-6-12-46(34-42)74-27-9-15-53(68)61-23-28-71-30-32-73-33-31-72-29-26-65(4)76-47-17-18-50(52(36-47)70-5)60-22-8-11-45-35-48-49(62-44-20-24-64(3)25-21-44)13-7-14-51(48)67(45)39-56(57,58)59/h6-7,10,12-14,16-19,34-36,38,44,60,62H,9,15,20-33,37,39H2,1-5H3,(H,61,68)
• InChIKey: APUWEUFAIRPMTD-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 158.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.28
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
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 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide?

The IUPAC name of 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide (CID 171638261) is 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide.

What is the SMILES notation for 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide?

The canonical SMILES for 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide is COc1cc(SN(C)CCOCCOCCOCCNC(=O)CCCOc2cccc(Cn3cc(-c4c(C)noc4C)ccc3=O)c2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide?

The InChIKey is APUWEUFAIRPMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69F3N8O8S/c1-40-55(41(2)75-63-40)43-16-19-54(69)66(38-43)37-42-10-6-12-46(34-42)74-27-9-15-53(68)61-23-28-71-30-32-73-33-31-72-29-26-65(4)76-47-17-18-50(52(36-47)70-5)60-22-8-11-45-35-48-49(62-44-20-24-64(3)25-21-44)13-7-14-51(48)67(45)39-56(57,58)59/h6-7,10,12-14,16-19,34-36,38,44,60,62H,9,15,20-33,37,39H2,1-5H3,(H,61,68).

What are the key properties of 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide?

4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide has a molecular weight of 1071.28 g/mol, XLogP of 8.63, 28 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]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]butanamide is sourced from PubChem (CID 171638261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).