2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol

C28H30BrFN4O2 — CID 172688016

IUPAC2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol
SMILESCC1=CC(OCc2ncc(C)cc2F)=C(Br)CN1c1cc(-c2nc(C(C)(C)O)ccc2C)ncc1C
InChIInChI=1S/C28H30BrFN4O2/c1-16-9-21(30)23(31-12-16)15-36-25-10-19(4)34(14-20(25)29)24-11-22(32-13-18(24)3)27-17(2)7-8-26(33-27)28(5,6)35/h7-13,35H,14-15H2,1-6H3
InChIKeyBHIIBBOOVYJHQS-UHFFFAOYSA-N
MW553.48 g/mol
LogP6.38
Rot. Bonds6

About 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol

2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol (PubChem CID 172688016) has the molecular formula C28H30BrFN4O2 and a molecular weight of 553.48 g/mol. Its IUPAC name is 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol
PubChem CID172688016
Molecular FormulaC28H30BrFN4O2
Molecular Weight553.48 g/mol
Exact Mass552.15
IUPAC Name2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol
SMILESCC1=CC(OCc2ncc(C)cc2F)=C(Br)CN1c1cc(-c2nc(C(C)(C)O)ccc2C)ncc1C
InChIInChI=1S/C28H30BrFN4O2/c1-16-9-21(30)23(31-12-16)15-36-25-10-19(4)34(14-20(25)29)24-11-22(32-13-18(24)3)27-17(2)7-8-26(33-27)28(5,6)35/h7-13,35H,14-15H2,1-6H3
InChIKeyBHIIBBOOVYJHQS-UHFFFAOYSA-N
XLogP6.38
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.48
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol (CID 172688016) is 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol is CC1=CC(OCc2ncc(C)cc2F)=C(Br)CN1c1cc(-c2nc(C(C)(C)O)ccc2C)ncc1C.
What is the InChIKey of 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol?
The InChIKey is BHIIBBOOVYJHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrFN4O2/c1-16-9-21(30)23(31-12-16)15-36-25-10-19(4)34(14-20(25)29)24-11-22(32-13-18(24)3)27-17(2)7-8-26(33-27)28(5,6)35/h7-13,35H,14-15H2,1-6H3.
What are the key properties of 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol?
2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol has a molecular weight of 553.48 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[3-bromo-4-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]-6-methyl-2H-pyridin-1-yl]-5-methyl-2-pyridinyl]-5-methyl-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 172688016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).