1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol

C26H31BrFN3O5 — CID 155924629

IUPAC1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc(Br)cnc2OC)c2cccc(OC)c2F)cc(OC)n1
InChIInChI=1S/C26H31BrFN3O5/c1-31(2)11-10-26(32,16-12-21(34-4)30-22(13-16)35-5)23(18-8-7-9-20(33-3)24(18)28)19-14-17(27)15-29-25(19)36-6/h7-9,12-15,23,32H,10-11H2,1-6H3
InChIKeyAYRRNONQHHKJLO-UHFFFAOYSA-N
MW564.45 g/mol
LogP4.38
Rot. Bonds11

About 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol

1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol (PubChem CID 155924629) has the molecular formula C26H31BrFN3O5 and a molecular weight of 564.45 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
PubChem CID155924629
Molecular FormulaC26H31BrFN3O5
Molecular Weight564.45 g/mol
Exact Mass563.14
IUPAC Name1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol
SMILESCOc1cc(C(O)(CCN(C)C)C(c2cc(Br)cnc2OC)c2cccc(OC)c2F)cc(OC)n1
InChIInChI=1S/C26H31BrFN3O5/c1-31(2)11-10-26(32,16-12-21(34-4)30-22(13-16)35-5)23(18-8-7-9-20(33-3)24(18)28)19-14-17(27)15-29-25(19)36-6/h7-9,12-15,23,32H,10-11H2,1-6H3
InChIKeyAYRRNONQHHKJLO-UHFFFAOYSA-N
XLogP4.38
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol?
The IUPAC name of 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol (CID 155924629) is 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol?
The canonical SMILES for 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol is COc1cc(C(O)(CCN(C)C)C(c2cc(Br)cnc2OC)c2cccc(OC)c2F)cc(OC)n1.
What is the InChIKey of 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol?
The InChIKey is AYRRNONQHHKJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN3O5/c1-31(2)11-10-26(32,16-12-21(34-4)30-22(13-16)35-5)23(18-8-7-9-20(33-3)24(18)28)19-14-17(27)15-29-25(19)36-6/h7-9,12-15,23,32H,10-11H2,1-6H3.
What are the key properties of 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol?
1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol has a molecular weight of 564.45 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-3-pyridinyl)-2-(2,6-dimethoxy-4-pyridinyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxyphenyl)butan-2-ol is sourced from PubChem (CID 155924629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).