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

C40H45F6N5O11S — CID 160847795

IUPACmethyl 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
SMILESCOC(=O)c1cccc(-c2ccnc(CC(=O)OC(C)(C)C)c2)n1.COC(=O)c1cccc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1.CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C19H20F3N3O4.C18H20N2O4.C3H5F3O3S/c1-18(2,3)29-17(27)25(11-19(20,21)22)15-10-12(8-9-23-15)13-6-5-7-14(24-13)16(26)28-4;1-18(2,3)24-16(21)11-13-10-12(8-9-19-13)14-6-5-7-15(20-14)17(22)23-4;1-10(7,8)9-2-3(4,5)6/h5-10H,11H2,1-4H3;5-10H,11H2,1-4H3;2H2,1H3
InChIKeySIWFOXUNFILUNX-UHFFFAOYSA-N
MW917.88 g/mol
LogP7.57
Rot. Bonds10

About 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

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 (PubChem CID 160847795) has the molecular formula C40H45F6N5O11S and a molecular weight of 917.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID160847795
Molecular FormulaC40H45F6N5O11S
Molecular Weight917.88 g/mol
Exact Mass917.27
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(-c2ccnc(CC(=O)OC(C)(C)C)c2)n1.COC(=O)c1cccc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1.CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C19H20F3N3O4.C18H20N2O4.C3H5F3O3S/c1-18(2,3)29-17(27)25(11-19(20,21)22)15-10-12(8-9-23-15)13-6-5-7-14(24-13)16(26)28-4;1-18(2,3)24-16(21)11-13-10-12(8-9-19-13)14-6-5-7-15(20-14)17(22)23-4;1-10(7,8)9-2-3(4,5)6/h5-10H,11H2,1-4H3;5-10H,11H2,1-4H3;2H2,1H3
InChIKeySIWFOXUNFILUNX-UHFFFAOYSA-N
XLogP7.57
TPSA203.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.88
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2'-((tert-butoxycarbonyl)(2,2,2-trifluoroethyl)amino)-[2,4'-bipyridine]-6-carboxylate
CID 117873119
Ethyl 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyridin-4-yl]pyridine-2-carboxylate
CID 141688197
Tert-butyl 4-oxopiperidine-1-carboxylate;ethyl 5-acetyl-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 5-(1-cyclohexylideneethyl)-1-[2-(dimethylamino)-4-pyridinyl]-6-methylindolizine-7-carboxylate;ethyl 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]ethyl]indolizine-7-carboxylate;methane;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 158917657
methyl 5-[2-[(3R)-3-methylmorpholin-4-yl]-4-(trifluoromethylsulfonyloxy)-1,7-naphthyridin-8-yl]pyridine-2-carboxylate
CID 177233757
Ethyl 4,6-diphenyl-1-pyrimidin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
CID 13114944
Ethyl 4,6-diphenyl-1-pyrazin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
CID 44888156
Ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
CID 44888173
6-[2-[Cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate
CID 158213066
Bromomethylcyclopropane;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate
CID 159691566
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-(cyclohexa-1,3-dien-1-ylamino)-5-[C-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonimidoyl]pyridine-2-carboxylate
CID 163600940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(-c2ccnc(CC(=O)OC(C)(C)C)c2)n1.COC(=O)c1cccc(-c2ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)n1.CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SIWFOXUNFILUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4.C18H20N2O4.C3H5F3O3S/c1-18(2,3)29-17(27)25(11-19(20,21)22)15-10-12(8-9-23-15)13-6-5-7-14(24-13)16(26)28-4;1-18(2,3)24-16(21)11-13-10-12(8-9-19-13)14-6-5-7-15(20-14)17(22)23-4;1-10(7,8)9-2-3(4,5)6/h5-10H,11H2,1-4H3;5-10H,11H2,1-4H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 917.88 g/mol, XLogP of 7.57, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).