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

C26H17BrF3N5O — CID 59631176

IUPACN-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c(F)cn1
InChIInChI=1S/C26H17BrF3N5O/c1-13-24(19-5-3-4-6-31-19)34-20-9-15(28)8-17(29)23(20)25(13)35-21-7-14(27)11-33-26(21)16-10-22(36-2)32-12-18(16)30/h3-12H,1-2H3,(H,34,35)
InChIKeyIUDZHJPEFPUOEB-UHFFFAOYSA-N
MW552.35 g/mol
LogP6.99
Rot. Bonds5

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

N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 59631176) has the molecular formula C26H17BrF3N5O and a molecular weight of 552.35 g/mol. Its IUPAC name is N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID59631176
Molecular FormulaC26H17BrF3N5O
Molecular Weight552.35 g/mol
Exact Mass551.06
IUPAC NameN-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c(F)cn1
InChIInChI=1S/C26H17BrF3N5O/c1-13-24(19-5-3-4-6-31-19)34-20-9-15(28)8-17(29)23(20)25(13)35-21-7-14(27)11-33-26(21)16-10-22(36-2)32-12-18(16)30/h3-12H,1-2H3,(H,34,35)
InChIKeyIUDZHJPEFPUOEB-UHFFFAOYSA-N
XLogP6.99
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 59631176) is N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1cc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c(F)cn1.
What is the InChIKey of N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is IUDZHJPEFPUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrF3N5O/c1-13-24(19-5-3-4-6-31-19)34-20-9-15(28)8-17(29)23(20)25(13)35-21-7-14(27)11-33-26(21)16-10-22(36-2)32-12-18(16)30/h3-12H,1-2H3,(H,34,35).
What are the key properties of N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 552.35 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(5-fluoro-2-methoxy-4-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 59631176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).