tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide

C33H44FN3O7 — CID 143223808

IUPACtert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide
SMILESCC.CC(C)(C)OC(=O)COc1ccn(-c2ccc(NC=O)c(F)c2)c(=O)c1.COCC1CC1.Cc1ccc(NC=O)cc1
InChIInChI=1S/C18H19FN2O5.C8H9NO.C5H10O.C2H6/c1-18(2,3)26-17(24)10-25-13-6-7-21(16(23)9-13)12-4-5-15(20-11-22)14(19)8-12;1-7-2-4-8(5-3-7)9-6-10;1-6-4-5-2-3-5;1-2/h4-9,11H,10H2,1-3H3,(H,20,22);2-6H,1H3,(H,9,10);5H,2-4H2,1H3;1-2H3
InChIKeyZOSRJLOZZSGGAT-UHFFFAOYSA-N
MW613.73 g/mol
LogP5.90
Rot. Bonds10

About tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide

tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide (PubChem CID 143223808) has the molecular formula C33H44FN3O7 and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide.

Molecular Properties

Compound Nametert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide
PubChem CID143223808
Molecular FormulaC33H44FN3O7
Molecular Weight613.73 g/mol
Exact Mass613.32
IUPAC Nametert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide
SMILESCC.CC(C)(C)OC(=O)COc1ccn(-c2ccc(NC=O)c(F)c2)c(=O)c1.COCC1CC1.Cc1ccc(NC=O)cc1
InChIInChI=1S/C18H19FN2O5.C8H9NO.C5H10O.C2H6/c1-18(2,3)26-17(24)10-25-13-6-7-21(16(23)9-13)12-4-5-15(20-11-22)14(19)8-12;1-7-2-4-8(5-3-7)9-6-10;1-6-4-5-2-3-5;1-2/h4-9,11H,10H2,1-3H3,(H,20,22);2-6H,1H3,(H,9,10);5H,2-4H2,1H3;1-2H3
InChIKeyZOSRJLOZZSGGAT-UHFFFAOYSA-N
XLogP5.90
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide with MolForge

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Related Compounds

N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]formamide;N-(2-hydroxyethyl)-N-methylcyclopropanecarboxamide;N-(4-methylphenyl)formamide
CID 143223818
N-(4-chlorophenyl)formamide;ethyl cyclopropanecarboxylate;N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]formamide
CID 143223895
N-(4-chlorophenyl)formamide;cyclopropanecarboxylic acid;ethane;N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]formamide
CID 143223777
N-(4-chlorophenyl)formamide;cyclopropanecarboxamide;1-[3-fluoro-4-(hydroxymethylamino)phenyl]pyridin-2-one
CID 143223901
tert-butyl (4S)-4-amino-2-[[2-cyano-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 70966238
tert-butyl 1-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 68747945
tert-butyl (3R,4R)-3-acetyl-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59800163
tert-butyl 2-[4-[(2-fluoro-5-formamidophenyl)methyl]piperazin-1-yl]acetate
CID 118427894
tert-butyl N-[4-[2-[4-(4-amino-2-oxopyrimidin-1-yl)-2-fluorophenyl]ethyl]cyclohexyl]carbamate
CID 174065708
tert-butyl 4-[[4-(2-methoxy-2-oxoethoxy)-2-methylphenyl]carbamoyl]piperidine-1-carboxylate
CID 55978423
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 68854744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide?
The IUPAC name of tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide (CID 143223808) is tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide.
What is the SMILES notation for tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide?
The canonical SMILES for tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide is CC.CC(C)(C)OC(=O)COc1ccn(-c2ccc(NC=O)c(F)c2)c(=O)c1.COCC1CC1.Cc1ccc(NC=O)cc1.
What is the InChIKey of tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide?
The InChIKey is ZOSRJLOZZSGGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5.C8H9NO.C5H10O.C2H6/c1-18(2,3)26-17(24)10-25-13-6-7-21(16(23)9-13)12-4-5-15(20-11-22)14(19)8-12;1-7-2-4-8(5-3-7)9-6-10;1-6-4-5-2-3-5;1-2/h4-9,11H,10H2,1-3H3,(H,20,22);2-6H,1H3,(H,9,10);5H,2-4H2,1H3;1-2H3.
What are the key properties of tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide?
tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide has a molecular weight of 613.73 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(3-fluoro-4-formamidophenyl)-2-oxo-4-pyridinyl]oxy]acetate;ethane;methoxymethylcyclopropane;N-(4-methylphenyl)formamide is sourced from PubChem (CID 143223808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).