methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

C17H14F4N2O5 — CID 142496582

IUPACmethyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1c(F)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1CCO
InChIInChI=1S/C17H14F4N2O5/c1-28-17(27)14-13(21)15(25)10(7-23(14)2-3-24)16(26)22-6-9-11(19)4-8(18)5-12(9)20/h4-5,7,24H,2-3,6H2,1H3,(H,22,26)
InChIKeyNWTNGZACEPHRLQ-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.11
Rot. Bonds6

About methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 142496582) has the molecular formula C17H14F4N2O5 and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
PubChem CID142496582
Molecular FormulaC17H14F4N2O5
Molecular Weight402.30 g/mol
Exact Mass402.08
IUPAC Namemethyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1c(F)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1CCO
InChIInChI=1S/C17H14F4N2O5/c1-28-17(27)14-13(21)15(25)10(7-23(14)2-3-24)16(26)22-6-9-11(19)4-8(18)5-12(9)20/h4-5,7,24H,2-3,6H2,1H3,(H,22,26)
InChIKeyNWTNGZACEPHRLQ-UHFFFAOYSA-N
XLogP1.11
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 121422097
5-hydroxy-3-(2-hydroxyethyl)-4,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 139427037
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
(9S)-4-hydroxy-9-(2-methoxyethyl)-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6,12-triene-6-carboxamide
CID 137448391
6-formyl-5-hydroxy-1-[2-[[(2S)-2-hydroxybutyl]-methylamino]ethyl]-4-oxo-N-[(2,4,6-trifluorophenyl)methyl]pyridine-3-carboxamide
CID 155699819
methyl 5-[(2,4-difluorophenyl)carbamoyl]-1-(2,2-dihydroxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 175453243
(1S,11R,12R,13S)-5-hydroxy-13-methyl-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatetracyclo[10.1.1.02,11.04,9]tetradeca-4,7-diene-7-carboxamide
CID 129167101
6'-methoxy-10'-methyl-5',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 169236848
(12R)-4,12-dimethyl-2,5-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-11-oxa-1,8-diazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-6-carboxamide;ethane
CID 169200173
methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 175462070
(2S,6R)-10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 121422009

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate (CID 142496582) is methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate is COC(=O)c1c(F)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1CCO.
What is the InChIKey of methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is NWTNGZACEPHRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O5/c1-28-17(27)14-13(21)15(25)10(7-23(14)2-3-24)16(26)22-6-9-11(19)4-8(18)5-12(9)20/h4-5,7,24H,2-3,6H2,1H3,(H,22,26).
What are the key properties of methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 402.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 142496582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).