3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

C69H68BBrCl2F2N16O4 — CID 159829340

About 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (PubChem CID 159829340) has the molecular formula C69H68BBrCl2F2N16O4 and a molecular weight of 1385.03 g/mol. Its IUPAC name is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

• Compound Name: 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
• PubChem CID: 159829340
• Molecular Formula: C69H68BBrCl2F2N16O4
• Molecular Weight: 1385.03 g/mol
• Exact Mass: 1382.42
• IUPAC Name: 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
• SMILES: CN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(-c4c(-c5cc(Cl)ccc5F)nnn4Cc4cccnc4)cc3c2)cn1.Fc1ccc(Cl)cc1-c1nnn(Cc2cccnc2)c1-c1ccc2ncc(Br)cc2c1
• InChI: InChI=1S/C29H24ClFN8.C23H14BrClFN5.C17H30BN3O4/c1-32-9-10-38-18-23(16-35-38)22-12-21-11-20(4-7-27(21)34-15-22)29-28(25-13-24(30)5-6-26(25)31)36-37-39(29)17-19-3-2-8-33-14-19;24-17-9-16-8-15(3-6-21(16)28-12-17)23-22(19-10-18(25)4-5-20(19)26)29-30-31(23)13-14-2-1-7-27-11-14;1-15(2,3)23-14(22)20(8)9-10-21-12-13(11-19-21)18-24-16(4,5)17(6,7)25-18/h2-8,11-16,18,32H,9-10,17H2,1H3;1-12H,13H2;11-12H,9-10H2,1-8H3
• InChIKey: NNGJGYWKUKTPJQ-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 208.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.03
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

The IUPAC name of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (CID 159829340) is 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

What is the SMILES notation for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

The canonical SMILES for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is CN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OC(C)(C)C.CNCCn1cc(-c2cnc3ccc(-c4c(-c5cc(Cl)ccc5F)nnn4Cc4cccnc4)cc3c2)cn1.Fc1ccc(Cl)cc1-c1nnn(Cc2cccnc2)c1-c1ccc2ncc(Br)cc2c1.

What is the InChIKey of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

The InChIKey is NNGJGYWKUKTPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN8.C23H14BrClFN5.C17H30BN3O4/c1-32-9-10-38-18-23(16-35-38)22-12-21-11-20(4-7-27(21)34-15-22)29-28(25-13-24(30)5-6-26(25)31)36-37-39(29)17-19-3-2-8-33-14-19;24-17-9-16-8-15(3-6-21(16)28-12-17)23-22(19-10-18(25)4-5-20(19)26)29-30-31(23)13-14-2-1-7-27-11-14;1-15(2,3)23-14(22)20(8)9-10-21-12-13(11-19-21)18-24-16(4,5)17(6,7)25-18/h2-8,11-16,18,32H,9-10,17H2,1H3;1-12H,13H2;11-12H,9-10H2,1-8H3.

What are the key properties of 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine has a molecular weight of 1385.03 g/mol, XLogP of 13.69, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinoline;tert-butyl N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]carbamate;2-[4-[6-[5-(5-chloro-2-fluorophenyl)-3-(pyridin-3-ylmethyl)triazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 159829340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).