3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

C64H68BBrCl2F2N12O5 — CID 158498180

About 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine

3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (PubChem CID 158498180) has the molecular formula C64H68BBrCl2F2N12O5 and a molecular weight of 1284.94 g/mol. Its IUPAC name is 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

Molecular Properties

• Compound Name: 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine
• PubChem CID: 158498180
• Molecular Formula: C64H68BBrCl2F2N12O5
• Molecular Weight: 1284.94 g/mol
• Exact Mass: 1282.41
• IUPAC Name: 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-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(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)cn1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1
• InChI: InChI=1S/C24H20ClFN6.C23H18BrClFN3O.C17H30BN3O4/c1-27-6-7-32-14-18(12-30-32)17-9-16-8-15(2-5-23(16)28-11-17)21-13-29-31-24(21)20-10-19(25)3-4-22(20)26;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;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/h2-5,8-14,27H,6-7H2,1H3,(H,29,31);4-7,9-13,22H,1-3,8H2;11-12H,9-10H2,1-8H3
• InChIKey: HJNZVSBMTGLQPF-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 177.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.94
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

The IUPAC name of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine (CID 158498180) is 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine.

What is the SMILES notation for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

The canonical SMILES for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-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(-c4cn[nH]c4-c4cc(Cl)ccc4F)cc3c2)cn1.Fc1ccc(Cl)cc1-c1nn(C2CCCCO2)cc1-c1ccc2ncc(Br)cc2c1.

What is the InChIKey of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

The InChIKey is HJNZVSBMTGLQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6.C23H18BrClFN3O.C17H30BN3O4/c1-27-6-7-32-14-18(12-30-32)17-9-16-8-15(2-5-23(16)28-11-17)21-13-29-31-24(21)20-10-19(25)3-4-22(20)26;24-16-10-15-9-14(4-7-21(15)27-12-16)19-13-29(22-3-1-2-8-30-22)28-23(19)18-11-17(25)5-6-20(18)26;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/h2-5,8-14,27H,6-7H2,1H3,(H,29,31);4-7,9-13,22H,1-3,8H2;11-12H,9-10H2,1-8H3.

What are the key properties of 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine?

3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine has a molecular weight of 1284.94 g/mol, XLogP of 14.24, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-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)-1H-pyrazol-4-yl]quinolin-3-yl]pyrazol-1-yl]-N-methylethanamine is sourced from PubChem (CID 158498180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).