methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

C20H19F3N2O7 — CID 121422097

IUPACmethyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1c(OC)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1[C@@H]1CCOC1O
InChIInChI=1S/C20H19F3N2O7/c1-30-17-15(20(29)31-2)25(14-3-4-32-19(14)28)8-11(16(17)26)18(27)24-7-10-12(22)5-9(21)6-13(10)23/h5-6,8,14,19,28H,3-4,7H2,1-2H3,(H,24,27)/t14-,19?/m1/s1
InChIKeySPSGVAOOTCFKHD-MJTSIZKDSA-N
MW456.37 g/mol
LogP1.27
Rot. Bonds6

About methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate

methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate (PubChem CID 121422097) has the molecular formula C20H19F3N2O7 and a molecular weight of 456.37 g/mol. Its IUPAC name is methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
PubChem CID121422097
Molecular FormulaC20H19F3N2O7
Molecular Weight456.37 g/mol
Exact Mass456.11
IUPAC Namemethyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1c(OC)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1[C@@H]1CCOC1O
InChIInChI=1S/C20H19F3N2O7/c1-30-17-15(20(29)31-2)25(14-3-4-32-19(14)28)8-11(16(17)26)18(27)24-7-10-12(22)5-9(21)6-13(10)23/h5-6,8,14,19,28H,3-4,7H2,1-2H3,(H,24,27)/t14-,19?/m1/s1
InChIKeySPSGVAOOTCFKHD-MJTSIZKDSA-N
XLogP1.27
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

(6S)-7-ethyl-10-hydroxy-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
CID 138599671
(2S,7S)-11-methoxy-9,12-dioxo-8-propyl-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422130
(2S,7S)-8-(2,2-difluoroethyl)-11-methoxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 121422126
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
methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 142496582
(14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 167295236
(1S,14S)-6-hydroxy-14-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155155251
(1R,10S,13R)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145318
(10S)-6-fluoro-15-methoxy-14,17-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155145723
(1S,13R)-5-methoxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-thia-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
CID 155306545
(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
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate (CID 121422097) is methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate is COC(=O)c1c(OC)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1[C@@H]1CCOC1O.
What is the InChIKey of methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
The InChIKey is SPSGVAOOTCFKHD-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H19F3N2O7/c1-30-17-15(20(29)31-2)25(14-3-4-32-19(14)28)8-11(16(17)26)18(27)24-7-10-12(22)5-9(21)6-13(10)23/h5-6,8,14,19,28H,3-4,7H2,1-2H3,(H,24,27)/t14-,19?/m1/s1.
What are the key properties of methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate?
methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate has a molecular weight of 456.37 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R)-2-hydroxyoxolan-3-yl]-3-methoxy-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 121422097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).