methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride

C15H14Cl3FN2O2 — CID 173089795

IUPACmethyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)N)c(F)c1.Cl
InChIInChI=1S/C15H13Cl2FN2O2.ClH/c1-7(19)14-12(18)3-8(6-20-14)10-4-9(16)5-11(17)13(10)15(21)22-2;/h3-7H,19H2,1-2H3;1H/t7-;/m1./s1
InChIKeyOBORRQPYKNJGLA-OGFXRTJISA-N
MW379.65 g/mol
LogP4.42
Rot. Bonds3

About methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride

methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride (PubChem CID 173089795) has the molecular formula C15H14Cl3FN2O2 and a molecular weight of 379.65 g/mol. Its IUPAC name is methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride
PubChem CID173089795
Molecular FormulaC15H14Cl3FN2O2
Molecular Weight379.65 g/mol
Exact Mass378.01
IUPAC Namemethyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride
SMILESCOC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)N)c(F)c1.Cl
InChIInChI=1S/C15H13Cl2FN2O2.ClH/c1-7(19)14-12(18)3-8(6-20-14)10-4-9(16)5-11(17)13(10)15(21)22-2;/h3-7H,19H2,1-2H3;1H/t7-;/m1./s1
InChIKeyOBORRQPYKNJGLA-OGFXRTJISA-N
XLogP4.42
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.65
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate
CID 119013644
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835
1-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-(2-methylpropanoylamino)urea
CID 90721230
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 3,5-bis(2,4,6-trichlorophenyl)pyridine-2-carboxylate
CID 134636546
methyl 3-fluoro-5-(3,4,5-trichlorophenyl)pyridine-2-carboxylate
CID 134636624
methyl 3-(2,4-dichlorophenyl)-5-fluoropyridine-2-carboxylate
CID 133090813
1-acetamido-3-[1-[5-[3,5-dichloro-2-(4-fluoropyrazol-1-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]urea
CID 91079653
methyl 3-hydroxy-5-(2,3,5-trichlorophenyl)pyridine-4-carboxylate
CID 133092676
methyl 3-chloro-2-(difluoromethyl)-5-methoxypyridine-4-carboxylate
CID 134674417
methyl 2-(2,4-dichlorophenyl)-6-fluorobenzoate
CID 119010018
1-(3-fluoro-5-iodo-2-pyridinyl)ethanamine
CID 133060048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride?
The IUPAC name of methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride (CID 173089795) is methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride?
The canonical SMILES for methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride is COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)N)c(F)c1.Cl.
What is the InChIKey of methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride?
The InChIKey is OBORRQPYKNJGLA-OGFXRTJISA-N. The full InChI is InChI=1S/C15H13Cl2FN2O2.ClH/c1-7(19)14-12(18)3-8(6-20-14)10-4-9(16)5-11(17)13(10)15(21)22-2;/h3-7H,19H2,1-2H3;1H/t7-;/m1./s1.
What are the key properties of methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride?
methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride has a molecular weight of 379.65 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(1R)-1-aminoethyl]-5-fluoro-3-pyridinyl]-4,6-dichlorobenzoate;hydrochloride is sourced from PubChem (CID 173089795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).