methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

C42H46F6N4O6 — CID 159695113

IUPACmethyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.COC(=O)c1ccncc1NC[C@H]1CCCc2cc(OCCC(F)(F)F)ccc21
InChIInChI=1S/2C21H23F3N2O3/c2*1-28-20(27)18-7-9-25-13-19(18)26-12-15-4-2-3-14-11-16(5-6-17(14)15)29-10-8-21(22,23)24/h2*5-7,9,11,13,15,26H,2-4,8,10,12H2,1H3/t2*15-/m10/s1
InChIKeyMWXGFQSTPYBBAY-ZWZQDMJTSA-N
MW816.84 g/mol
LogP9.46
Rot. Bonds14

About methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 159695113) has the molecular formula C42H46F6N4O6 and a molecular weight of 816.84 g/mol. Its IUPAC name is methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID159695113
Molecular FormulaC42H46F6N4O6
Molecular Weight816.84 g/mol
Exact Mass816.33
IUPAC Namemethyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.COC(=O)c1ccncc1NC[C@H]1CCCc2cc(OCCC(F)(F)F)ccc21
InChIInChI=1S/2C21H23F3N2O3/c2*1-28-20(27)18-7-9-25-13-19(18)26-12-15-4-2-3-14-11-16(5-6-17(14)15)29-10-8-21(22,23)24/h2*5-7,9,11,13,15,26H,2-4,8,10,12H2,1H3/t2*15-/m10/s1
InChIKeyMWXGFQSTPYBBAY-ZWZQDMJTSA-N
XLogP9.46
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.84
LogP ≤ 59.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate with MolForge

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Related Compounds

3-({[(1r)-6-Methoxy-1,2,3,4-Tetrahydronaphthalen-1-Yl]methyl}amino)pyridine-4-Carboxylic Acid
CID 90253505
3-[(6-Phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 90253472
3-[[(1R)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 145976182
Lithium 3-[4-(3-ethoxyphenyl)-2-fluoroanilino]pyridine-4-carboxylate
CID 24987183
Lithium;3-[2-fluoro-4-[3-(trifluoromethoxy)phenyl]anilino]pyridine-4-carboxylate
CID 24987532
US10179769, Example 86
CID 77105324
US10179769, Example 96
CID 77105511
US9611221, Example 95
CID 77105701
US9611221, Example 102
CID 77107918
US9611221, Example 104
CID 77107919
US9611221, Example 99
CID 90253417
US10179769, Example 100
CID 90253424

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (CID 159695113) is methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(OCCC(F)(F)F)ccc21.COC(=O)c1ccncc1NC[C@H]1CCCc2cc(OCCC(F)(F)F)ccc21.
What is the InChIKey of methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is MWXGFQSTPYBBAY-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C21H23F3N2O3/c2*1-28-20(27)18-7-9-25-13-19(18)26-12-15-4-2-3-14-11-16(5-6-17(14)15)29-10-8-21(22,23)24/h2*5-7,9,11,13,15,26H,2-4,8,10,12H2,1H3/t2*15-/m10/s1.
What are the key properties of methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 816.84 g/mol, XLogP of 9.46, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate;methyl 3-[[(1S)-6-(3,3,3-trifluoropropoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 159695113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).