1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H58F8N10O5S — CID 166536146

About 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 166536146) has the molecular formula C59H58F8N10O5S and a molecular weight of 1171.23 g/mol. Its IUPAC name is 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 166536146
• Molecular Formula: C59H58F8N10O5S
• Molecular Weight: 1171.23 g/mol
• Exact Mass: 1170.42
• IUPAC Name: 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(c1cc(OCC2(F)CCN(CCOc3nc(N4CC5CCC(C4)N5)c4cc(C(F)(F)F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n3)CC2)no1)C(C)C)c1ccc(-c2c(F)cccc2F)cc1
• InChI: InChI=1S/C59H58F8N10O5S/c1-30(2)46(56(79)77-19-5-8-43(77)55(78)70-31(3)32-9-11-33(12-10-32)47-40(60)6-4-7-41(47)61)44-25-45(74-82-44)81-29-58(64)17-20-75(21-18-58)22-23-80-57-72-51-37(54(73-57)76-27-34-13-14-35(28-76)71-34)24-39(59(65,66)67)49(50(51)63)36-15-16-42(62)52-48(36)38(26-68)53(69)83-52/h4,6-7,9-12,15-16,24-25,30-31,34-35,43,46,71H,5,8,13-14,17-23,27-29,69H2,1-3H3,(H,70,78)
• InChIKey: CTOUVTBSCFVXDI-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 188.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.23
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 166536146) is 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is CC(NC(=O)C1CCCN1C(=O)C(c1cc(OCC2(F)CCN(CCOc3nc(N4CC5CCC(C4)N5)c4cc(C(F)(F)F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(F)c4n3)CC2)no1)C(C)C)c1ccc(-c2c(F)cccc2F)cc1.

What is the InChIKey of 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CTOUVTBSCFVXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58F8N10O5S/c1-30(2)46(56(79)77-19-5-8-43(77)55(78)70-31(3)32-9-11-33(12-10-32)47-40(60)6-4-7-41(47)61)44-25-45(74-82-44)81-29-58(64)17-20-75(21-18-58)22-23-80-57-72-51-37(54(73-57)76-27-34-13-14-35(28-76)71-34)24-39(59(65,66)67)49(50(51)63)36-15-16-42(62)52-48(36)38(26-68)53(69)83-52/h4,6-7,9-12,15-16,24-25,30-31,34-35,43,46,71H,5,8,13-14,17-23,27-29,69H2,1-3H3,(H,70,78).

What are the key properties of 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1171.23 g/mol, XLogP of 11.01, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[1-[2-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166536146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).