methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate

C21H19F3N4O6S — CID 177233757

IUPACmethyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nccc3c(OS(=O)(=O)C(F)(F)F)cc(N4CCOC[C@H]4C)nc23)cn1
InChIInChI=1S/C21H19F3N4O6S/c1-12-11-33-8-7-28(12)17-9-16(34-35(30,31)21(22,23)24)14-5-6-25-18(19(14)27-17)13-3-4-15(26-10-13)20(29)32-2/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyJFDMXBXZBUDGMA-GFCCVEGCSA-N
MW512.47 g/mol
LogP2.93
Rot. Bonds5

About methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate

methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate (PubChem CID 177233757) has the molecular formula C21H19F3N4O6S and a molecular weight of 512.47 g/mol. Its IUPAC name is methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate
PubChem CID177233757
Molecular FormulaC21H19F3N4O6S
Molecular Weight512.47 g/mol
Exact Mass512.10
IUPAC Namemethyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nccc3c(OS(=O)(=O)C(F)(F)F)cc(N4CCOC[C@H]4C)nc23)cn1
InChIInChI=1S/C21H19F3N4O6S/c1-12-11-33-8-7-28(12)17-9-16(34-35(30,31)21(22,23)24)14-5-6-25-18(19(14)27-17)13-3-4-15(26-10-13)20(29)32-2/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyJFDMXBXZBUDGMA-GFCCVEGCSA-N
XLogP2.93
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate with MolForge

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Related Compounds

5-(4Trifluoromethyl-phenylamino)-2-(3-trifluoromethyl-pyridin-2-yl)-[1,6]napthyridine-7-carboxylic acid ethyl ester
CID 58628188
methyl 4-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
CID 141448020
methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
CID 141448065
Methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate;2,2,2-trifluoroethyl methanesulfonate
CID 160847795
5-amino-N-methyl-N-[(5S)-2-(trifluoromethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl]pyrido[4,3-c][1,7]naphthyridine-9-carboxamide
CID 164867275
Ethyl 8-(4,4-difluoropiperidin-1-yl)-1,7-naphthyridine-6-carboxylate
CID 170328521
Ethyl 4,6-diphenyl-1-pyrazin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
CID 44888156

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate (CID 177233757) is methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2nccc3c(OS(=O)(=O)C(F)(F)F)cc(N4CCOC[C@H]4C)nc23)cn1.
What is the InChIKey of methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate?
The InChIKey is JFDMXBXZBUDGMA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F3N4O6S/c1-12-11-33-8-7-28(12)17-9-16(34-35(30,31)21(22,23)24)14-5-6-25-18(19(14)27-17)13-3-4-15(26-10-13)20(29)32-2/h3-6,9-10,12H,7-8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate?
methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate has a molecular weight of 512.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 177233757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).