methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

C40H42ClF6N5O8 — CID 158104002

IUPACmethyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
SMILESCCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)OC.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C25H28F3N3O6.C15H13F3N2O2.ClH/c1-24(2,3)37-23(35)31-10-9-19(33)21(31)18(32)7-5-14-11-17(29-13-16(14)22(34)36-4)15-6-8-20(30-12-15)25(26,27)28;1-3-9-6-12(19-8-11(9)14(21)22-2)10-4-5-13(20-7-10)15(16,17)18;/h6,8,11-13,19,21,33H,5,7,9-10H2,1-4H3;4-8H,3H2,1-2H3;1H/t19-,21-;;/m1../s1
InChIKeyAWRXAFYGOKXPPU-YYMFTFNESA-N
MW870.24 g/mol
LogP7.75
Rot. Bonds9

About methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 158104002) has the molecular formula C40H42ClF6N5O8 and a molecular weight of 870.24 g/mol. Its IUPAC name is methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
PubChem CID158104002
Molecular FormulaC40H42ClF6N5O8
Molecular Weight870.24 g/mol
Exact Mass869.26
IUPAC Namemethyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
SMILESCCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)OC.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C25H28F3N3O6.C15H13F3N2O2.ClH/c1-24(2,3)37-23(35)31-10-9-19(33)21(31)18(32)7-5-14-11-17(29-13-16(14)22(34)36-4)15-6-8-20(30-12-15)25(26,27)28;1-3-9-6-12(19-8-11(9)14(21)22-2)10-4-5-13(20-7-10)15(16,17)18;/h6,8,11-13,19,21,33H,5,7,9-10H2,1-4H3;4-8H,3H2,1-2H3;1H/t19-,21-;;/m1../s1
InChIKeyAWRXAFYGOKXPPU-YYMFTFNESA-N
XLogP7.75
TPSA171.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.24
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

benzoic acid (S)-1-[1-(4,6-dimethyl-5'-trifluoromethyl-[2,3']bipyridinyl-5-carbonyl)-piperidin-4-yl]-pyrrolidin-2-ylmethyl ester
CID 66901608
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
4-[[[3-Hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 118007968
Methyl 4-[[[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 118008498
Methyl 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 118008499
methyl 4-([[(2S,3R)-1-[(tert-butoxy)carbonyl]-3-hydroxypyrrolidin-2-yl]formamido]methyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate
CID 118019909
methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 122439613
4-([[(2S,3R)-1-[(tert-butoxy)carbonyl]-3-hydroxypyrrolidin-2-yl]formamido]methyl)-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylic acid
CID 122439634
tert-butyl (2S,3R)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144826132
tert-butyl (2S,4R)-2-[3-[5-carbamoyl-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
CID 157179564
(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-[3-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 157683968
(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 6-[3-[(4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 157683970

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (CID 158104002) is methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is CCc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)OC.COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is AWRXAFYGOKXPPU-YYMFTFNESA-N. The full InChI is InChI=1S/C25H28F3N3O6.C15H13F3N2O2.ClH/c1-24(2,3)37-23(35)31-10-9-19(33)21(31)18(32)7-5-14-11-17(29-13-16(14)22(34)36-4)15-6-8-20(30-12-15)25(26,27)28;1-3-9-6-12(19-8-11(9)14(21)22-2)10-4-5-13(20-7-10)15(16,17)18;/h6,8,11-13,19,21,33H,5,7,9-10H2,1-4H3;4-8H,3H2,1-2H3;1H/t19-,21-;;/m1../s1.
What are the key properties of methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 870.24 g/mol, XLogP of 7.75, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 158104002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).