methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

C24H23FN2O2S — CID 118598324

IUPACmethyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(Sc3cccc(F)c3)ccc21
InChIInChI=1S/C24H23FN2O2S/c1-29-24(28)22-10-11-26-15-23(22)27-14-17-5-2-4-16-12-20(8-9-21(16)17)30-19-7-3-6-18(25)13-19/h3,6-13,15,17,27H,2,4-5,14H2,1H3/t17-/m0/s1
InChIKeyZWDBIVTZDOJDTE-KRWDZBQOSA-N
MW422.53 g/mol
LogP5.69
Rot. Bonds6

About methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 118598324) has the molecular formula C24H23FN2O2S and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID118598324
Molecular FormulaC24H23FN2O2S
Molecular Weight422.53 g/mol
Exact Mass422.15
IUPAC Namemethyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(Sc3cccc(F)c3)ccc21
InChIInChI=1S/C24H23FN2O2S/c1-29-24(28)22-10-11-26-15-23(22)27-14-17-5-2-4-16-12-20(8-9-21(16)17)30-19-7-3-6-18(25)13-19/h3,6-13,15,17,27H,2,4-5,14H2,1H3/t17-/m0/s1
InChIKeyZWDBIVTZDOJDTE-KRWDZBQOSA-N
XLogP5.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 3-[[(4S)-7-(3-fluorophenyl)sulfanyl-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylate
CID 118598155
3-[(6-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77104942
methyl 3-[[(1R)-7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597848
methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598098
methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597825
methyl 3-[[(1R)-6-[methyl(pyridin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597715
methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate
CID 118597606
methyl 3-[[6-(2,3-dihydroindol-1-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597581
methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598021
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77107324
methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 144987184
methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598202

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (CID 118598324) is methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(Sc3cccc(F)c3)ccc21.
What is the InChIKey of methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is ZWDBIVTZDOJDTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23FN2O2S/c1-29-24(28)22-10-11-26-15-23(22)27-14-17-5-2-4-16-12-20(8-9-21(16)17)30-19-7-3-6-18(25)13-19/h3,6-13,15,17,27H,2,4-5,14H2,1H3/t17-/m0/s1.
What are the key properties of methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-6-(3-fluorophenyl)sulfanyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 118598324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).