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

C27H19BrF2N4O — CID 59631213

IUPACN-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cccc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C27H19BrF2N4O/c1-15-25(21-8-3-4-9-31-21)33-22-13-18(29)12-20(30)24(22)26(15)34-23-11-17(28)14-32-27(23)16-6-5-7-19(10-16)35-2/h3-14H,1-2H3,(H,33,34)
InChIKeyAIZAJQXCOYULED-UHFFFAOYSA-N
MW533.38 g/mol
LogP7.46
Rot. Bonds5

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

N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 59631213) has the molecular formula C27H19BrF2N4O and a molecular weight of 533.38 g/mol. Its IUPAC name is N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID59631213
Molecular FormulaC27H19BrF2N4O
Molecular Weight533.38 g/mol
Exact Mass532.07
IUPAC NameN-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1cccc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1
InChIInChI=1S/C27H19BrF2N4O/c1-15-25(21-8-3-4-9-31-21)33-22-13-18(29)12-20(30)24(22)26(15)34-23-11-17(28)14-32-27(23)16-6-5-7-19(10-16)35-2/h3-14H,1-2H3,(H,33,34)
InChIKeyAIZAJQXCOYULED-UHFFFAOYSA-N
XLogP7.46
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.38
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 59631213) is N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1cccc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)c1.
What is the InChIKey of N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is AIZAJQXCOYULED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF2N4O/c1-15-25(21-8-3-4-9-31-21)33-22-13-18(29)12-20(30)24(22)26(15)34-23-11-17(28)14-32-27(23)16-6-5-7-19(10-16)35-2/h3-14H,1-2H3,(H,33,34).
What are the key properties of N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 533.38 g/mol, XLogP of 7.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(3-methoxyphenyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 59631213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).