benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

C37H28Cl3FN8O2 — CID 138709148

About benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate

benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 138709148) has the molecular formula C37H28Cl3FN8O2 and a molecular weight of 742.04 g/mol. Its IUPAC name is benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 138709148
• Molecular Formula: C37H28Cl3FN8O2
• Molecular Weight: 742.04 g/mol
• Exact Mass: 740.14
• IUPAC Name: benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: N#Cc1cnc2c(Cl)cc(NC(c3ccc(Cl)cc3)c3cn(C4CCN(C(=O)OCc5ccccc5)C4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C37H28Cl3FN8O2/c38-25-8-6-23(7-9-25)35(33-20-49(47-46-33)28-12-13-48(19-28)37(50)51-21-22-4-2-1-3-5-22)45-27-14-29-34(44-26-10-11-32(41)30(39)15-26)24(17-42)18-43-36(29)31(40)16-27/h1-11,14-16,18,20,28,35,45H,12-13,19,21H2,(H,43,44)
• InChIKey: JGQSIYVNPGEBGI-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.04
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate (CID 138709148) is benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is N#Cc1cnc2c(Cl)cc(NC(c3ccc(Cl)cc3)c3cn(C4CCN(C(=O)OCc5ccccc5)C4)nn3)cc2c1Nc1ccc(F)c(Cl)c1.

What is the InChIKey of benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is JGQSIYVNPGEBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl3FN8O2/c38-25-8-6-23(7-9-25)35(33-20-49(47-46-33)28-12-13-48(19-28)37(50)51-21-22-4-2-1-3-5-22)45-27-14-29-34(44-26-10-11-32(41)30(39)15-26)24(17-42)18-43-36(29)31(40)16-27/h1-11,14-16,18,20,28,35,45H,12-13,19,21H2,(H,43,44).

What are the key properties of benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate?

benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 742.04 g/mol, XLogP of 9.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)-3-cyanoquinolin-6-yl]amino]-(4-chlorophenyl)methyl]triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138709148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).