1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde

C27H27F2N3O5 — CID 168942957

IUPAC1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde
SMILESCNc1cc(F)c(Oc2ccnc3cc(OCC(C)(C)O)ccc23)c(F)c1.COc1ccncc1C=O
InChIInChI=1S/C20H20F2N2O3.C7H7NO2/c1-20(2,25)11-26-13-4-5-14-17(10-13)24-7-6-18(14)27-19-15(21)8-12(23-3)9-16(19)22;1-10-7-2-3-8-4-6(7)5-9/h4-10,23,25H,11H2,1-3H3;2-5H,1H3
InChIKeyNNFOVWRYCJMBHN-UHFFFAOYSA-N
MW511.53 g/mol
LogP5.40
Rot. Bonds8

About 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde

1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde (PubChem CID 168942957) has the molecular formula C27H27F2N3O5 and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde
PubChem CID168942957
Molecular FormulaC27H27F2N3O5
Molecular Weight511.53 g/mol
Exact Mass511.19
IUPAC Name1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde
SMILESCNc1cc(F)c(Oc2ccnc3cc(OCC(C)(C)O)ccc23)c(F)c1.COc1ccncc1C=O
InChIInChI=1S/C20H20F2N2O3.C7H7NO2/c1-20(2,25)11-26-13-4-5-14-17(10-13)24-7-6-18(14)27-19-15(21)8-12(23-3)9-16(19)22;1-10-7-2-3-8-4-6(7)5-9/h4-10,23,25H,11H2,1-3H3;2-5H,1H3
InChIKeyNNFOVWRYCJMBHN-UHFFFAOYSA-N
XLogP5.40
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-[7-[(2R)-2-aminopropoxy]quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline;2-fluoro-4-methoxypyridine-3-carbaldehyde
CID 168943021
N-[3,5-difluoro-4-[7-(2-hydroxy-2-methylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-4-methoxypyridine-3-carboxamide
CID 168842960
3,5-difluoro-4-[[7-(3-fluoropropoxy)-1,5-naphthyridin-4-yl]oxy]-N-methylaniline;4-fluoropyridine-3-carbaldehyde
CID 176567546
N-[4-(7-ethoxyquinolin-4-yl)oxy-3-fluoro-5-iodophenyl]-4-methoxypyridine-3-carboxamide
CID 170006587
4-[(5,7-dimethoxy-1,6-naphthyridin-4-yl)oxy]-3,5-difluoroaniline;4-methoxypyridine-3-carbaldehyde
CID 176567519
4-[7-(azetidin-3-yloxy)quinolin-4-yl]oxy-3,5-difluoro-N-methylaniline
CID 168942954
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide
CID 88583302
4-cyclopropyloxy-N-[3,5-difluoro-4-[7-[(2S)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]pyridine-3-carboxamide
CID 168842830
N-[4-(6-amino-7-fluoroquinolin-4-yl)oxy-3,5-difluorophenyl]-4-methoxypyridine-3-carboxamide
CID 176567513
4-cyclopropyloxy-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3,5-difluorophenyl]pyridine-3-carboxamide
CID 168842883

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde?
The IUPAC name of 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde (CID 168942957) is 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde is CNc1cc(F)c(Oc2ccnc3cc(OCC(C)(C)O)ccc23)c(F)c1.COc1ccncc1C=O.
What is the InChIKey of 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde?
The InChIKey is NNFOVWRYCJMBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3.C7H7NO2/c1-20(2,25)11-26-13-4-5-14-17(10-13)24-7-6-18(14)27-19-15(21)8-12(23-3)9-16(19)22;1-10-7-2-3-8-4-6(7)5-9/h4-10,23,25H,11H2,1-3H3;2-5H,1H3.
What are the key properties of 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde?
1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde has a molecular weight of 511.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,6-difluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-methylpropan-2-ol;4-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 168942957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).