(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate

C43H50BF5N2O11S — CID 161345415

IUPAC(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ncc2F)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@@H]2CCCC2(C)C)c1.COc1cc(B(O)O)c(F)cn1
InChIInChI=1S/C21H24FNO3.C16H19F3O5S.C6H7BFNO3/c1-21(2)9-5-6-17(21)15-10-13(20(24)26-4)7-8-14(15)16-11-19(25-3)23-12-18(16)22;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19;1-12-6-2-4(7(10)11)5(8)3-9-6/h7-8,10-12,17H,5-6,9H2,1-4H3;6-7,9,12H,4-5,8H2,1-3H3;2-3,10-11H,1H3/t17-;12-;/m00./s1
InChIKeyVNFMPZKHMTUGCM-RRYGSMOZSA-N
MW908.74 g/mol
LogP7.88
Rot. Bonds10

About (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate

(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 161345415) has the molecular formula C43H50BF5N2O11S and a molecular weight of 908.74 g/mol. Its IUPAC name is (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Name(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID161345415
Molecular FormulaC43H50BF5N2O11S
Molecular Weight908.74 g/mol
Exact Mass908.31
IUPAC Name(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ncc2F)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@@H]2CCCC2(C)C)c1.COc1cc(B(O)O)c(F)cn1
InChIInChI=1S/C21H24FNO3.C16H19F3O5S.C6H7BFNO3/c1-21(2)9-5-6-17(21)15-10-13(20(24)26-4)7-8-14(15)16-11-19(25-3)23-12-18(16)22;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19;1-12-6-2-4(7(10)11)5(8)3-9-6/h7-8,10-12,17H,5-6,9H2,1-4H3;6-7,9,12H,4-5,8H2,1-3H3;2-3,10-11H,1H3/t17-;12-;/m00./s1
InChIKeyVNFMPZKHMTUGCM-RRYGSMOZSA-N
XLogP7.88
TPSA180.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.74
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate (CID 161345415) is (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(-c2cc(OC)ncc2F)c([C@@H]2CCCC2(C)C)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c([C@@H]2CCCC2(C)C)c1.COc1cc(B(O)O)c(F)cn1.
What is the InChIKey of (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is VNFMPZKHMTUGCM-RRYGSMOZSA-N. The full InChI is InChI=1S/C21H24FNO3.C16H19F3O5S.C6H7BFNO3/c1-21(2)9-5-6-17(21)15-10-13(20(24)26-4)7-8-14(15)16-11-19(25-3)23-12-18(16)22;1-15(2)8-4-5-12(15)11-9-10(14(20)23-3)6-7-13(11)24-25(21,22)16(17,18)19;1-12-6-2-4(7(10)11)5(8)3-9-6/h7-8,10-12,17H,5-6,9H2,1-4H3;6-7,9,12H,4-5,8H2,1-3H3;2-3,10-11H,1H3/t17-;12-;/m00./s1.
What are the key properties of (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate?
(5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 908.74 g/mol, XLogP of 7.88, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxy-4-pyridinyl)boronic acid;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate;methyl 3-[(1R)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 161345415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).