methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate

C17H16F2N2O7 — CID 175453243

IUPACmethyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
SMILESCOC(=O)c1c(OC)c(=O)c(C(=O)Nc2ccc(F)cc2F)cn1CC(O)O
InChIInChI=1S/C17H16F2N2O7/c1-27-15-13(17(26)28-2)21(7-12(22)23)6-9(14(15)24)16(25)20-11-4-3-8(18)5-10(11)19/h3-6,12,22-23H,7H2,1-2H3,(H,20,25)
InChIKeyNINRXGXGYUZQJH-UHFFFAOYSA-N
MW398.32 g/mol
LogP0.48
Rot. Bonds6

About methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate

methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate (PubChem CID 175453243) has the molecular formula C17H16F2N2O7 and a molecular weight of 398.32 g/mol. Its IUPAC name is methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
PubChem CID175453243
Molecular FormulaC17H16F2N2O7
Molecular Weight398.32 g/mol
Exact Mass398.09
IUPAC Namemethyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
SMILESCOC(=O)c1c(OC)c(=O)c(C(=O)Nc2ccc(F)cc2F)cn1CC(O)O
InChIInChI=1S/C17H16F2N2O7/c1-27-15-13(17(26)28-2)21(7-12(22)23)6-9(14(15)24)16(25)20-11-4-3-8(18)5-10(11)19/h3-6,12,22-23H,7H2,1-2H3,(H,20,25)
InChIKeyNINRXGXGYUZQJH-UHFFFAOYSA-N
XLogP0.48
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 50.48
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 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940970
N-(2,5-difluorophenyl)-1-ethyl-6-methoxy-4-oxoquinoline-3-carboxamide
CID 30133112
ethyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2,2-dihydroxyethyl)-3-(3-methylbutoxy)-4-oxopyridine-2-carboxylate
CID 118264945
N-(2,4-dimethoxyphenyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39851001
1-ethyl-6-fluoro-N-(2-methoxyphenyl)-4-oxoquinoline-3-carboxamide
CID 39850828
1-N,2-N-bis(2,4-difluorophenyl)benzene-1,2-dicarboxamide
CID 4062467
N-(2,4-difluorophenyl)-2-ethyl-3-methoxybenzamide
CID 135296532
5-[4-(2-aminoethyl)phenoxy]-N-(2,4-difluorophenyl)-2,3,4-trimethoxybenzamide
CID 171908519
N-(2,4-difluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599382
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
N-(2,4-difluorophenyl)-2-methoxypyridine-3-carboxamide
CID 2819487

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate (CID 175453243) is methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate is COC(=O)c1c(OC)c(=O)c(C(=O)Nc2ccc(F)cc2F)cn1CC(O)O.
What is the InChIKey of methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
The InChIKey is NINRXGXGYUZQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O7/c1-27-15-13(17(26)28-2)21(7-12(22)23)6-9(14(15)24)16(25)20-11-4-3-8(18)5-10(11)19/h3-6,12,22-23H,7H2,1-2H3,(H,20,25).
What are the key properties of methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate?
methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate has a molecular weight of 398.32 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate is sourced from PubChem (CID 175453243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).