N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid

C52H38BBrF6N10O4 — CID 158592436

About N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid

N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid (PubChem CID 158592436) has the molecular formula C52H38BBrF6N10O4 and a molecular weight of 1071.65 g/mol. Its IUPAC name is N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid
• PubChem CID: 158592436
• Molecular Formula: C52H38BBrF6N10O4
• Molecular Weight: 1071.65 g/mol
• Exact Mass: 1070.23
• IUPAC Name: N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid
• SMILES: COc1cc(-c2cncc(Nc3c(C)c(-c4ccccn4)nc4cc(F)cc(F)c34)c2)c(F)cn1.COc1cc(B(O)O)c(F)cn1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cncc(Br)c1
• InChI: InChI=1S/C26H18F3N5O.C20H13BrF2N4.C6H7BFNO3/c1-14-25(21-5-3-4-6-31-21)34-22-9-16(27)8-19(28)24(22)26(14)33-17-7-15(11-30-12-17)18-10-23(35-2)32-13-20(18)29;1-11-19(16-4-2-3-5-25-16)27-17-8-13(22)7-15(23)18(17)20(11)26-14-6-12(21)9-24-10-14;1-12-6-2-4(7(10)11)5(8)3-9-6/h3-13H,1-2H3,(H,33,34);2-10H,1H3,(H,26,27);2-3,10-11H,1H3
• InChIKey: HUPLFRGHUROTQG-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 186.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.65
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid?

The IUPAC name of N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid (CID 158592436) is N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid.

What is the SMILES notation for N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid?

The canonical SMILES for N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid is COc1cc(-c2cncc(Nc3c(C)c(-c4ccccn4)nc4cc(F)cc(F)c34)c2)c(F)cn1.COc1cc(B(O)O)c(F)cn1.Cc1c(-c2ccccn2)nc2cc(F)cc(F)c2c1Nc1cncc(Br)c1.

What is the InChIKey of N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid?

The InChIKey is HUPLFRGHUROTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O.C20H13BrF2N4.C6H7BFNO3/c1-14-25(21-5-3-4-6-31-21)34-22-9-16(27)8-19(28)24(22)26(14)33-17-7-15(11-30-12-17)18-10-23(35-2)32-13-20(18)29;1-11-19(16-4-2-3-5-25-16)27-17-8-13(22)7-15(23)18(17)20(11)26-14-6-12(21)9-24-10-14;1-12-6-2-4(7(10)11)5(8)3-9-6/h3-13H,1-2H3,(H,33,34);2-10H,1H3,(H,26,27);2-3,10-11H,1H3.

What are the key properties of N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid?

N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid has a molecular weight of 1071.65 g/mol, XLogP of 10.93, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-N-[5-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-3-methyl-2-pyridin-2-ylquinolin-4-amine;(5-fluoro-2-methoxy-4-pyridinyl)boronic acid is sourced from PubChem (CID 158592436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).