ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate

C23H28F2N2O7 — CID 118264945

IUPACethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate
SMILESCCOC(=O)c1c(OCCC(C)C)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1CC(O)O
InChIInChI=1S/C23H28F2N2O7/c1-4-33-23(32)19-21(34-8-7-13(2)3)20(30)16(11-27(19)12-18(28)29)22(31)26-10-14-5-6-15(24)9-17(14)25/h5-6,9,11,13,18,28-29H,4,7-8,10,12H2,1-3H3,(H,26,31)
InChIKeyORKPJMIVIJGDSX-UHFFFAOYSA-N
MW482.48 g/mol
LogP1.97
Rot. Bonds11

About ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate

ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate (PubChem CID 118264945) has the molecular formula C23H28F2N2O7 and a molecular weight of 482.48 g/mol. Its IUPAC name is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate
PubChem CID118264945
Molecular FormulaC23H28F2N2O7
Molecular Weight482.48 g/mol
Exact Mass482.19
IUPAC Nameethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate
SMILESCCOC(=O)c1c(OCCC(C)C)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1CC(O)O
InChIInChI=1S/C23H28F2N2O7/c1-4-33-23(32)19-21(34-8-7-13(2)3)20(30)16(11-27(19)12-18(28)29)22(31)26-10-14-5-6-15(24)9-17(14)25/h5-6,9,11,13,18,28-29H,4,7-8,10,12H2,1-3H3,(H,26,31)
InChIKeyORKPJMIVIJGDSX-UHFFFAOYSA-N
XLogP1.97
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methyl-4-oxopyran-2-carboxylate
CID 134377559
1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 164590637
tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-ethoxycarbonyl-3-methoxy-4-oxo-1-pyridinyl]-6-methylazepane-1-carboxylate
CID 155259008
methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 164590656
methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 175453243
3-[(2R)-but-3-en-2-yl]-1-but-3-en-2-yl-5-butoxy-N-[(2,4-difluorophenyl)methyl]-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 169025904
(3S)-N-[(2,4-difluorophenyl)methyl]-3,9-dimethoxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 144787740
(7R)-N-[(2,4-difluorophenyl)methyl]-11-ethoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 144892111
6-butoxy-N-[(2,4-difluorophenyl)methyl]-5,8-dioxo-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 162484315

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate?
The IUPAC name of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate (CID 118264945) is ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate is CCOC(=O)c1c(OCCC(C)C)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1CC(O)O.
What is the InChIKey of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate?
The InChIKey is ORKPJMIVIJGDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O7/c1-4-33-23(32)19-21(34-8-7-13(2)3)20(30)16(11-27(19)12-18(28)29)22(31)26-10-14-5-6-15(24)9-17(14)25/h5-6,9,11,13,18,28-29H,4,7-8,10,12H2,1-3H3,(H,26,31).
What are the key properties of ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate?
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate has a molecular weight of 482.48 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate is sourced from PubChem (CID 118264945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).