1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C56H54ClF4N11O6 — CID 170954735

About 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170954735) has the molecular formula C56H54ClF4N11O6 and a molecular weight of 1088.56 g/mol. Its IUPAC name is 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170954735
• Molecular Formula: C56H54ClF4N11O6
• Molecular Weight: 1088.56 g/mol
• Exact Mass: 1087.39
• IUPAC Name: 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COCCOc1nc(N2CC3NCC32)c2cc(Cl)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6c(F)ccc(F)c6F)cc5)C(C)C)nn4)cc3)c2n1
• InChI: InChI=1S/C56H54ClF4N11O6/c1-28(2)51(55(75)70-17-5-6-44(70)54(74)64-43(26-73)32-11-13-33(14-12-32)47-37(58)15-16-38(59)49(47)61)72-25-41(68-69-72)31-9-7-30(8-10-31)27-78-52-48(46-29(3)39(60)21-40-35(46)22-63-67-40)36(57)20-34-50(52)65-56(77-19-18-76-4)66-53(34)71-24-42-45(71)23-62-42/h7-16,20-22,25,28,42-45,51,62,73H,5-6,17-19,23-24,26-27H2,1-4H3,(H,63,67)(H,64,74)
• InChIKey: ONOSZBUNUYTATL-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 197.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.56
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170954735) is 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is COCCOc1nc(N2CC3NCC32)c2cc(Cl)c(-c3c(C)c(F)cc4[nH]ncc34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C(=O)NC(CO)c5ccc(-c6c(F)ccc(F)c6F)cc5)C(C)C)nn4)cc3)c2n1.

What is the InChIKey of 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ONOSZBUNUYTATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54ClF4N11O6/c1-28(2)51(55(75)70-17-5-6-44(70)54(74)64-43(26-73)32-11-13-33(14-12-32)47-37(58)15-16-38(59)49(47)61)72-25-41(68-69-72)31-9-7-30(8-10-31)27-78-52-48(46-29(3)39(60)21-40-35(46)22-63-67-40)36(57)20-34-50(52)65-56(77-19-18-76-4)66-53(34)71-24-42-45(71)23-62-42/h7-16,20-22,25,28,42-45,51,62,73H,5-6,17-19,23-24,26-27H2,1-4H3,(H,63,67)(H,64,74).

What are the key properties of 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1088.56 g/mol, XLogP of 8.42, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[4-[[6-chloro-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(2-methoxyethoxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,3,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170954735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).