[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate

C23H19F3N2O3 — CID 144668083

IUPAC[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate
SMILESCNC(Cc1cc(F)cc(F)c1)c1nc(OC(C)=O)ccc1-c1ccc(F)c(C=O)c1
InChIInChI=1S/C23H19F3N2O3/c1-13(30)31-22-6-4-19(15-3-5-20(26)16(10-15)12-29)23(28-22)21(27-2)9-14-7-17(24)11-18(25)8-14/h3-8,10-12,21,27H,9H2,1-2H3
InChIKeyQYXNONMZPYRRML-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.41
Rot. Bonds7

About [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate

[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate (PubChem CID 144668083) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate.

Molecular Properties

Compound Name[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate
PubChem CID144668083
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate
SMILESCNC(Cc1cc(F)cc(F)c1)c1nc(OC(C)=O)ccc1-c1ccc(F)c(C=O)c1
InChIInChI=1S/C23H19F3N2O3/c1-13(30)31-22-6-4-19(15-3-5-20(26)16(10-15)12-29)23(28-22)21(27-2)9-14-7-17(24)11-18(25)8-14/h3-8,10-12,21,27H,9H2,1-2H3
InChIKeyQYXNONMZPYRRML-UHFFFAOYSA-N
XLogP4.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine
CID 144668082
5-(2,4-difluorophenyl)-2-fluorobenzaldehyde
CID 61033868
1-(3,4-difluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 62802846
N-[1-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]formamide
CID 144505155
1-(5-chloro-2-fluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105407144
2-fluoro-5-(2-fluoro-4-methoxyphenyl)benzaldehyde
CID 54910502
2-fluoro-5-(2,4,5-trifluorophenyl)benzaldehyde
CID 115503115
1-(3-chloro-4-fluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105406135
5-[2-[(1S)-1-(tert-butylsulfinylamino)-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 134345008
N-[1-[6-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 118132225
4-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]pyridine-2-carboxamide
CID 144505376
tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158805263

Frequently Asked Questions

What is the IUPAC name of [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate?
The IUPAC name of [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate (CID 144668083) is [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate.
What is the SMILES notation for [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate?
The canonical SMILES for [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate is CNC(Cc1cc(F)cc(F)c1)c1nc(OC(C)=O)ccc1-c1ccc(F)c(C=O)c1.
What is the InChIKey of [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate?
The InChIKey is QYXNONMZPYRRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-13(30)31-22-6-4-19(15-3-5-20(26)16(10-15)12-29)23(28-22)21(27-2)9-14-7-17(24)11-18(25)8-14/h3-8,10-12,21,27H,9H2,1-2H3.
What are the key properties of [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate?
[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate has a molecular weight of 428.41 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate is sourced from PubChem (CID 144668083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).