1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H56ClF4N11O6S — CID 170955832

About 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170955832) has the molecular formula C59H56ClF4N11O6S and a molecular weight of 1158.68 g/mol. Its IUPAC name is 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170955832
• Molecular Formula: C59H56ClF4N11O6S
• Molecular Weight: 1158.68 g/mol
• Exact Mass: 1157.38
• IUPAC Name: 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6c(F)cc(F)cc6F)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C59H56ClF4N11O6S/c1-29(2)52(58(78)73-17-5-6-47(73)57(77)68-46(26-76)33-11-13-34(14-12-33)48-43(63)18-35(61)19-44(48)64)75-25-45(71-72-75)32-9-7-31(8-10-32)28-80-53-50(38-15-16-42(62)54-49(38)40(22-65)55(66)82-54)41(60)21-39-51(53)69-59(81-27-30(3)79-4)70-56(39)74-24-36-20-37(74)23-67-36/h7-16,18-19,21,25,29-30,36-37,46-47,52,67,76H,5-6,17,20,23-24,26-28,66H2,1-4H3,(H,68,77)/t30-,36?,37?,46?,47?,52?/m0/s1
• InChIKey: CHNCDFOWJIGBIJ-FOKSGDFESA-N
• XLogP: 9.68
• TPSA: 218.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.68
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170955832) is 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6c(F)cc(F)cc6F)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is CHNCDFOWJIGBIJ-FOKSGDFESA-N. The full InChI is InChI=1S/C59H56ClF4N11O6S/c1-29(2)52(58(78)73-17-5-6-47(73)57(77)68-46(26-76)33-11-13-34(14-12-33)48-43(63)18-35(61)19-44(48)64)75-25-45(71-72-75)32-9-7-31(8-10-32)28-80-53-50(38-15-16-42(62)54-49(38)40(22-65)55(66)82-54)41(60)21-39-51(53)69-59(81-27-30(3)79-4)70-56(39)74-24-36-20-37(74)23-67-36/h7-16,18-19,21,25,29-30,36-37,46-47,52,67,76H,5-6,17,20,23-24,26-28,66H2,1-4H3,(H,68,77)/t30-,36?,37?,46?,47?,52?/m0/s1.

What are the key properties of 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1158.68 g/mol, XLogP of 9.68, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170955832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).