2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde

C27H27F3N4O5 — CID 168943045

IUPAC2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
SMILESCNCCOc1cc2nccc(Oc3cc(F)c(NC)cc3F)c2cc1OC.COc1ccnc(F)c1C=O
InChIInChI=1S/C20H21F2N3O3.C7H6FNO2/c1-23-6-7-27-20-11-15-12(8-19(20)26-3)17(4-5-25-15)28-18-10-13(21)16(24-2)9-14(18)22;1-11-6-2-3-9-7(8)5(6)4-10/h4-5,8-11,23-24H,6-7H2,1-3H3;2-4H,1H3
InChIKeyDCEFSFXRGIMJDD-UHFFFAOYSA-N
MW544.53 g/mol
LogP5.00
Rot. Bonds10

About 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde

2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde (PubChem CID 168943045) has the molecular formula C27H27F3N4O5 and a molecular weight of 544.53 g/mol. Its IUPAC name is 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
PubChem CID168943045
Molecular FormulaC27H27F3N4O5
Molecular Weight544.53 g/mol
Exact Mass544.19
IUPAC Name2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
SMILESCNCCOc1cc2nccc(Oc3cc(F)c(NC)cc3F)c2cc1OC.COc1ccnc(F)c1C=O
InChIInChI=1S/C20H21F2N3O3.C7H6FNO2/c1-23-6-7-27-20-11-15-12(8-19(20)26-3)17(4-5-25-15)28-18-10-13(21)16(24-2)9-14(18)22;1-11-6-2-3-9-7(8)5(6)4-10/h4-5,8-11,23-24H,6-7H2,1-3H3;2-4H,1H3
InChIKeyDCEFSFXRGIMJDD-UHFFFAOYSA-N
XLogP5.00
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-[6-methoxy-7-[3-(methylamino)propoxy]quinolin-4-yl]oxy-N-methylaniline
CID 168943078
2,3-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyaniline
CID 168943014
4-[2,5-difluoro-4-(sulfinoamino)phenoxy]-6,7-dimethoxyquinoline
CID 155099854
N-[4-(7-butoxy-6-methoxyquinolin-4-yl)oxy-3-fluorophenyl]formamide
CID 155184797
3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;4-(2-hydroxy-2-methylpropoxy)pyridine-3-carbaldehyde
CID 168943023
4-cyclobutyloxypyridine-3-carbaldehyde;3,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline
CID 168943048
2-fluoro-4-methoxypyridine-3-carbaldehyde
CID 45083842
4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
CID 168943021
2-fluoro-4-[6-methoxy-7-[2-(2,2,6,6-tetramethylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-N-methylaniline
CID 142235117
tert-butyl N-[3-[4-(4-amino-2-fluorophenoxy)-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 66611559
2,3,5-trifluoro-N-methyl-4-[7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyaniline
CID 168943032
6-amino-N-[2,3-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxyphenyl]-4-methoxypyridine-3-carboxamide
CID 168842833

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?
The IUPAC name of 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde (CID 168943045) is 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde is CNCCOc1cc2nccc(Oc3cc(F)c(NC)cc3F)c2cc1OC.COc1ccnc(F)c1C=O.
What is the InChIKey of 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?
The InChIKey is DCEFSFXRGIMJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3.C7H6FNO2/c1-23-6-7-27-20-11-15-12(8-19(20)26-3)17(4-5-25-15)28-18-10-13(21)16(24-2)9-14(18)22;1-11-6-2-3-9-7(8)5(6)4-10/h4-5,8-11,23-24H,6-7H2,1-3H3;2-4H,1H3.
What are the key properties of 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde?
2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde has a molecular weight of 544.53 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[6-methoxy-7-[2-(methylamino)ethoxy]quinolin-4-yl]oxy-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 168943045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).