(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline

C27H29BF2N4O3 — CID 159345163

IUPAC(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
SMILESCOc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ncc3c2)cn1.OB(O)c1ccc(F)nc1F
InChIInChI=1S/C22H25N3O.C5H4BF2NO2/c1-16-4-3-10-25(16)11-9-21-13-18-6-5-17(12-20(18)15-23-21)19-7-8-22(26-2)24-14-19;7-4-2-1-3(6(10)11)5(8)9-4/h5-8,12-16H,3-4,9-11H2,1-2H3;1-2,10-11H/t16-;/m1./s1
InChIKeyLGPZLABDFRKLOZ-PKLMIRHRSA-N
MW506.36 g/mol
LogP3.37
Rot. Bonds6

About (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline

(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline (PubChem CID 159345163) has the molecular formula C27H29BF2N4O3 and a molecular weight of 506.36 g/mol. Its IUPAC name is (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline.

Molecular Properties

Compound Name(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
PubChem CID159345163
Molecular FormulaC27H29BF2N4O3
Molecular Weight506.36 g/mol
Exact Mass506.23
IUPAC Name(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline
SMILESCOc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ncc3c2)cn1.OB(O)c1ccc(F)nc1F
InChIInChI=1S/C22H25N3O.C5H4BF2NO2/c1-16-4-3-10-25(16)11-9-21-13-18-6-5-17(12-20(18)15-23-21)19-7-8-22(26-2)24-14-19;7-4-2-1-3(6(10)11)5(8)9-4/h5-8,12-16H,3-4,9-11H2,1-2H3;1-2,10-11H/t16-;/m1./s1
InChIKeyLGPZLABDFRKLOZ-PKLMIRHRSA-N
XLogP3.37
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
The IUPAC name of (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline (CID 159345163) is (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline.
What is the SMILES notation for (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
The canonical SMILES for (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline is COc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ncc3c2)cn1.OB(O)c1ccc(F)nc1F.
What is the InChIKey of (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
The InChIKey is LGPZLABDFRKLOZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H25N3O.C5H4BF2NO2/c1-16-4-3-10-25(16)11-9-21-13-18-6-5-17(12-20(18)15-23-21)19-7-8-22(26-2)24-14-19;7-4-2-1-3(6(10)11)5(8)9-4/h5-8,12-16H,3-4,9-11H2,1-2H3;1-2,10-11H/t16-;/m1./s1.
What are the key properties of (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline?
(2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline has a molecular weight of 506.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-pyridinyl)boronic acid;7-(6-methoxy-3-pyridinyl)-3-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]isoquinoline is sourced from PubChem (CID 159345163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).