N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C56H67F3N8O9 — CID 171637850

About N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171637850) has the molecular formula C56H67F3N8O9 and a molecular weight of 1053.19 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 171637850
• Molecular Formula: C56H67F3N8O9
• Molecular Weight: 1053.19 g/mol
• Exact Mass: 1052.50
• IUPAC Name: N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: COc1cc(C(=O)NCCOCCOCCOCCNC(=O)CCCOc2ccccc2Cn2cc(-c3c(C)noc3C)ccc2=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C56H67F3N8O9/c1-39-54(40(2)76-64-39)43-17-19-53(69)66(37-43)36-42-10-5-6-14-50(42)75-27-9-15-52(68)61-23-28-72-30-32-74-33-31-73-29-24-62-55(70)41-16-18-48(51(34-41)71-4)60-22-8-11-45-35-46-47(63-44-20-25-65(3)26-21-44)12-7-13-49(46)67(45)38-56(57,58)59/h5-7,10,12-14,16-19,34-35,37,44,60,63H,9,15,20-33,36,38H2,1-4H3,(H,61,68)(H,62,70)
• InChIKey: OBPUYDTVMGEYRZ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 184.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.19
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 171637850) is N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

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

The canonical SMILES for N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(=O)NCCOCCOCCOCCNC(=O)CCCOc2ccccc2Cn2cc(-c3c(C)noc3C)ccc2=O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

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

The InChIKey is OBPUYDTVMGEYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67F3N8O9/c1-39-54(40(2)76-64-39)43-17-19-53(69)66(37-43)36-42-10-5-6-14-50(42)75-27-9-15-52(68)61-23-28-72-30-32-74-33-31-73-29-24-62-55(70)41-16-18-48(51(34-41)71-4)60-22-8-11-45-35-46-47(63-44-20-25-65(3)26-21-44)12-7-13-49(46)67(45)38-56(57,58)59/h5-7,10,12-14,16-19,34-35,37,44,60,63H,9,15,20-33,36,38H2,1-4H3,(H,61,68)(H,62,70).

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

N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 1053.19 g/mol, XLogP of 7.42, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[4-[2-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1-pyridinyl]methyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171637850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).