4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide

C54H48BrClFN9O6 — CID 160542816

IUPAC4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
SMILESCOc1ccc2ncc(C(N)=O)c(Nc3ccc(Br)cc3C)c2c1.COc1ccc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3C)c2c1.COc1ccc2ncc(C(N)=O)c(Nc3ccc(F)cc3C)c2c1
InChIInChI=1S/C18H16BrN3O2.C18H16ClN3O2.C18H16FN3O2/c3*1-10-7-11(19)3-5-15(10)22-17-13-8-12(24-2)4-6-16(13)21-9-14(17)18(20)23/h3*3-9H,1-2H3,(H2,20,23)(H,21,22)
InChIKeyQXABZAGHDNONNX-UHFFFAOYSA-N
MW1053.39 g/mol
LogP11.74
Rot. Bonds12

About 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide

4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide (PubChem CID 160542816) has the molecular formula C54H48BrClFN9O6 and a molecular weight of 1053.39 g/mol. Its IUPAC name is 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
PubChem CID160542816
Molecular FormulaC54H48BrClFN9O6
Molecular Weight1053.39 g/mol
Exact Mass1051.26
IUPAC Name4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
SMILESCOc1ccc2ncc(C(N)=O)c(Nc3ccc(Br)cc3C)c2c1.COc1ccc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3C)c2c1.COc1ccc2ncc(C(N)=O)c(Nc3ccc(F)cc3C)c2c1
InChIInChI=1S/C18H16BrN3O2.C18H16ClN3O2.C18H16FN3O2/c3*1-10-7-11(19)3-5-15(10)22-17-13-8-12(24-2)4-6-16(13)21-9-14(17)18(20)23/h3*3-9H,1-2H3,(H2,20,23)(H,21,22)
InChIKeyQXABZAGHDNONNX-UHFFFAOYSA-N
XLogP11.74
TPSA231.72 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.39
LogP ≤ 511.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(4-Bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170303
4-(4-Chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide
CID 22170322
[5-Bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoyl] 5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoate
CID 87441027
4-(4-Bromo-2-methylanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6,7-dimethoxyquinoline-3-carboxamide;6-methoxy-4-(2-methylsulfanylanilino)quinoline-3-carboxamide
CID 157669242
5-Bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;2-[[6-(3-ethoxyphenyl)-4-methyl-3-pyridinyl]amino]benzoic acid
CID 157768377
8-bromo-2-(4-chlorophenyl)-6-fluoro-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-(4-fluorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one;8-bromo-6-fluoro-2-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 158274753
4-(3-Bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,6-difluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(3-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 158792627
4-Anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 158844867
4-bromo-6-methoxyquinoline-3-carboxylic acid;4-chloro-6-methoxyquinoline-3-carboxamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-methoxyanilino)methylidene]propanedioate;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate;ethyl 6-methoxy-4-oxo-1H-quinoline-3-carboxylate;4-methoxyaniline
CID 158871326
4-(2-Bromoanilino)-6-methoxyquinoline-3-carboxamide;4-(2,4-dimethoxyanilino)-6-methoxyquinoline-3-carboxamide;6-methoxy-4-(2-methoxyanilino)quinoline-3-carboxamide
CID 159082888
5-Bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;5-chloro-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]benzoic acid;2-[[6-(5-ethoxy-2-fluorophenyl)-3-pyridinyl]amino]benzoic acid
CID 160029560
4-(3-Bromoanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2,4-dichloroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 160149596

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide?
The IUPAC name of 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide (CID 160542816) is 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide?
The canonical SMILES for 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide is COc1ccc2ncc(C(N)=O)c(Nc3ccc(Br)cc3C)c2c1.COc1ccc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3C)c2c1.COc1ccc2ncc(C(N)=O)c(Nc3ccc(F)cc3C)c2c1.
What is the InChIKey of 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide?
The InChIKey is QXABZAGHDNONNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2.C18H16ClN3O2.C18H16FN3O2/c3*1-10-7-11(19)3-5-15(10)22-17-13-8-12(24-2)4-6-16(13)21-9-14(17)18(20)23/h3*3-9H,1-2H3,(H2,20,23)(H,21,22).
What are the key properties of 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide?
4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide has a molecular weight of 1053.39 g/mol, XLogP of 11.74, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-chloro-2-methylanilino)-6-methoxyquinoline-3-carboxamide;4-(4-fluoro-2-methylanilino)-6-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 160542816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).