1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane

C58H59Cl2F4N11O6 — CID 170955490

About 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane

1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane (PubChem CID 170955490) has the molecular formula C58H59Cl2F4N11O6 and a molecular weight of 1153.08 g/mol. Its IUPAC name is 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane.

Molecular Properties

• Compound Name: 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane
• PubChem CID: 170955490
• Molecular Formula: C58H59Cl2F4N11O6
• Molecular Weight: 1153.08 g/mol
• Exact Mass: 1151.40
• IUPAC Name: 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane
• SMILES: CC.COCCOc1nc(N2CC3CC2CN3)c2cc(Cl)c(-c3c(Cl)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/C56H53Cl2F4N11O6.C2H6/c1-28(2)51(55(76)71-16-4-5-44(71)54(75)65-43(26-74)31-10-12-32(13-11-31)45-38(59)14-15-39(60)49(45)62)73-25-42(69-70-73)30-8-6-29(7-9-30)27-79-52-47(46-36-23-64-68-41(36)21-40(61)48(46)58)37(57)20-35-50(52)66-56(78-18-17-77-3)67-53(35)72-24-33-19-34(72)22-63-33;1-2/h6-15,20-21,23,25,28,33-34,43-44,51,63,74H,4-5,16-19,22,24,26-27H2,1-3H3,(H,64,68)(H,65,75);1-2H3
• InChIKey: JDZXBZVYIPTOSF-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 197.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.08
LogP ≤ 5	10.18
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-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane?

The IUPAC name of 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane (CID 170955490) is 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane.

What is the SMILES notation for 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane?

The canonical SMILES for 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane is CC.COCCOc1nc(N2CC3CC2CN3)c2cc(Cl)c(-c3c(Cl)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-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane?

The InChIKey is JDZXBZVYIPTOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53Cl2F4N11O6.C2H6/c1-28(2)51(55(76)71-16-4-5-44(71)54(75)65-43(26-74)31-10-12-32(13-11-31)45-38(59)14-15-39(60)49(45)62)73-25-42(69-70-73)30-8-6-29(7-9-30)27-79-52-47(46-36-23-64-68-41(36)21-40(61)48(46)58)37(57)20-35-50(52)66-56(78-18-17-77-3)67-53(35)72-24-33-19-34(72)22-63-33;1-2/h6-15,20-21,23,25,28,33-34,43-44,51,63,74H,4-5,16-19,22,24,26-27H2,1-3H3,(H,64,68)(H,65,75);1-2H3.

What are the key properties of 1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane?

1-[2-[4-[4-[[6-chloro-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane has a molecular weight of 1153.08 g/mol, XLogP of 10.18, 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-7-(5-chloro-6-fluoro-1H-indazol-4-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-2-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;ethane is sourced from PubChem (CID 170955490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).