2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde

C107H137Cl2F5N12O23S2 — CID 162239336

About 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde

2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 162239336) has the molecular formula C107H137Cl2F5N12O23S2 and a molecular weight of 2189.36 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162239336
• Molecular Formula: C107H137Cl2F5N12O23S2
• Molecular Weight: 2189.36 g/mol
• Exact Mass: 2186.87
• IUPAC Name: 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.O=CC(F)(F)F
• InChI: InChI=1S/C54H70ClFN6O11S.C50H62ClFN6O11S.C2HF3O.CH4/c1-35-49(74-34-59-35)37-12-9-36(10-13-37)11-16-45(63)44-28-39(73-54(5,6)7)31-62(44)52(65)50(53(2,3)4)61-48(64)32-71-24-23-69-20-19-67-17-18-68-21-22-70-25-26-72-47-29-40-43(30-46(47)66-8)57-33-58-51(40)60-38-14-15-42(56)41(55)27-38;1-32-46(70-31-55-32)34-9-6-33(7-10-34)8-13-42(60)41-25-36(59)28-58(41)49(62)47(50(2,3)4)57-45(61)29-68-21-20-66-17-16-64-14-15-65-18-19-67-22-23-69-44-26-37-40(27-43(44)63-5)53-30-54-48(37)56-35-11-12-39(52)38(51)24-35;3-2(4,5)1-6;/h9-10,12-15,27,29-30,33-34,39,44,50H,11,16-26,28,31-32H2,1-8H3,(H,61,64)(H,57,58,60);6-7,9-12,24,26-27,30-31,36,41,47,59H,8,13-23,25,28-29H2,1-5H3,(H,57,61)(H,53,54,56);1H;1H4/t39-,44+,50-;36-,41+,47-;;/m11../s1
• InChIKey: ZWMJWLHTRLTJGL-QDLYXIHLSA-N
• XLogP: 16.73
• TPSA: 410.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 57
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2189.36
LogP ≤ 5	16.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde (CID 162239336) is 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde is C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)CCc1ccc(-c2scnc2C)cc1)C(C)(C)C.O=CC(F)(F)F.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZWMJWLHTRLTJGL-QDLYXIHLSA-N. The full InChI is InChI=1S/C54H70ClFN6O11S.C50H62ClFN6O11S.C2HF3O.CH4/c1-35-49(74-34-59-35)37-12-9-36(10-13-37)11-16-45(63)44-28-39(73-54(5,6)7)31-62(44)52(65)50(53(2,3)4)61-48(64)32-71-24-23-69-20-19-67-17-18-68-21-22-70-25-26-72-47-29-40-43(30-46(47)66-8)57-33-58-51(40)60-38-14-15-42(56)41(55)27-38;1-32-46(70-31-55-32)34-9-6-33(7-10-34)8-13-42(60)41-25-36(59)28-58(41)49(62)47(50(2,3)4)57-45(61)29-68-21-20-66-17-16-64-14-15-65-18-19-67-22-23-69-44-26-37-40(27-43(44)63-5)53-30-54-48(37)56-35-11-12-39(52)38(51)24-35;3-2(4,5)1-6;/h9-10,12-15,27,29-30,33-34,39,44,50H,11,16-26,28,31-32H2,1-8H3,(H,61,64)(H,57,58,60);6-7,9-12,24,26-27,30-31,36,41,47,59H,8,13-23,25,28-29H2,1-5H3,(H,57,61)(H,53,54,56);1H;1H4/t39-,44+,50-;36-,41+,47-;;/m11../s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde?

2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2189.36 g/mol, XLogP of 16.73, 57 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethyl-1-[(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]acetamide;2-[2-[2-[2-[2-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162239336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).