2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[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]phenoxy]ethoxy]ethoxy]ethyl]acetamide

C51H58F4N8O7 — CID 171638637

About 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[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]phenoxy]ethoxy]ethoxy]ethyl]acetamide

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[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]phenoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 171638637) has the molecular formula C51H58F4N8O7 and a molecular weight of 971.07 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-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethyl]acetamide.

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-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 171638637
• Molecular Formula: C51H58F4N8O7
• Molecular Weight: 971.07 g/mol
• Exact Mass: 970.44
• IUPAC Name: 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[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]phenoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: COc1ncc(-c2c(C)noc2C)cc1NCc1cccc(OCC(=O)NCCOCCOCCOc2ccc(NCC#Cc3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)cc2)c1
• InChI: InChI=1S/C51H58F4N8O7/c1-34-49(35(2)70-61-34)37-27-46(50(65-4)59-30-37)58-29-36-8-5-10-41(26-36)69-32-48(64)57-19-21-66-22-23-67-24-25-68-40-15-13-38(14-16-40)56-18-7-9-39-28-42-44(60-45-17-20-62(3)31-43(45)52)11-6-12-47(42)63(39)33-51(53,54)55/h5-6,8,10-16,26-28,30,43,45,56,58,60H,17-25,29,31-33H2,1-4H3,(H,57,64)/t43-,45+/m0/s1
• InChIKey: NRWUBILJDRGPRJ-CWZVIBKESA-N
• XLogP: 8.02
• TPSA: 158.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.07
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

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-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethyl]acetamide (CID 171638637) is 2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[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]phenoxy]ethoxy]ethoxy]ethyl]acetamide.

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

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-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethyl]acetamide is COc1ncc(-c2c(C)noc2C)cc1NCc1cccc(OCC(=O)NCCOCCOCCOc2ccc(NCC#Cc3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)cc2)c1.

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

The InChIKey is NRWUBILJDRGPRJ-CWZVIBKESA-N. The full InChI is InChI=1S/C51H58F4N8O7/c1-34-49(35(2)70-61-34)37-27-46(50(65-4)59-30-37)58-29-36-8-5-10-41(26-36)69-32-48(64)57-19-21-66-22-23-67-24-25-68-40-15-13-38(14-16-40)56-18-7-9-39-28-42-44(60-45-17-20-62(3)31-43(45)52)11-6-12-47(42)63(39)33-51(53,54)55/h5-6,8,10-16,26-28,30,43,45,56,58,60H,17-25,29,31-33H2,1-4H3,(H,57,64)/t43-,45+/m0/s1.

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

2-[3-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methoxy-3-pyridinyl]amino]methyl]phenoxy]-N-[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]phenoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 971.07 g/mol, XLogP of 8.02, 23 rotatable bonds, 4 hydrogen bond donors, and 14 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-[4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]phenoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 171638637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).