4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde

C24H23F3N4O2 — CID 142418722

IUPAC4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde
SMILESCCc1cnc(N2CCC(COc3cnc(-c4cc(F)c(C=O)c(F)c4)c(F)c3)CC2)nc1
InChIInChI=1S/C24H23F3N4O2/c1-2-15-10-29-24(30-11-15)31-5-3-16(4-6-31)14-33-18-9-22(27)23(28-12-18)17-7-20(25)19(13-32)21(26)8-17/h7-13,16H,2-6,14H2,1H3
InChIKeyLFBCOKLWBTXJRD-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.63
Rot. Bonds7

About 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde

4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde (PubChem CID 142418722) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde
PubChem CID142418722
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde
SMILESCCc1cnc(N2CCC(COc3cnc(-c4cc(F)c(C=O)c(F)c4)c(F)c3)CC2)nc1
InChIInChI=1S/C24H23F3N4O2/c1-2-15-10-29-24(30-11-15)31-5-3-16(4-6-31)14-33-18-9-22(27)23(28-12-18)17-7-20(25)19(13-32)21(26)8-17/h7-13,16H,2-6,14H2,1H3
InChIKeyLFBCOKLWBTXJRD-UHFFFAOYSA-N
XLogP4.63
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde with MolForge

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Related Compounds

1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-2,6-difluorophenyl]-N-methylmethanimine oxide
CID 142418709
2-[4-[[2,6-difluoro-4-(6-methyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 91114165
2-[4-[[2,6-difluoro-4-(2-methyl-6-methylsulfonyl-3-pyridinyl)phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44609177
2-[4-[[4-(2,6-dimethyl-3-pyridinyl)-2,6-difluorophenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine;ethane
CID 143925097
2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 58430258
2-[4-[[2,6-difluoro-4-[6-(nitrosomethyl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 143925102
sodium;5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid;hydride
CID 173054386
1-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]-3-fluorophenyl]-N-methylmethanimine
CID 142418627
6-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluorophenyl]-1,3λ4-benzoxathiole 3-oxide
CID 139509630
5-ethyl-2-[4-[[4-(4-ethylcyclohexen-1-yl)-2-fluorophenoxy]methyl]piperidin-1-yl]pyrimidine
CID 135370437
2-[4-[[2,6-difluoro-4-[4-(2-methyltetrazol-5-yl)phenyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44608689
1-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 147226565

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde?
The IUPAC name of 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde (CID 142418722) is 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde.
What is the SMILES notation for 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde?
The canonical SMILES for 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde is CCc1cnc(N2CCC(COc3cnc(-c4cc(F)c(C=O)c(F)c4)c(F)c3)CC2)nc1.
What is the InChIKey of 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde?
The InChIKey is LFBCOKLWBTXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-2-15-10-29-24(30-11-15)31-5-3-16(4-6-31)14-33-18-9-22(27)23(28-12-18)17-7-20(25)19(13-32)21(26)8-17/h7-13,16H,2-6,14H2,1H3.
What are the key properties of 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde?
4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde has a molecular weight of 456.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3-fluoro-2-pyridinyl]-2,6-difluorobenzaldehyde is sourced from PubChem (CID 142418722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).