3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

C27H28BrFN4O3 — CID 118558307

IUPAC3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2nc(C(C)(C)O)ccc2C)cc1-n1c(C)cc(OCC2(F)C=CNC=C2)c(Br)c1=O
InChIInChI=1S/C27H28BrFN4O3/c1-16-6-7-22(26(4,5)35)32-24(16)19-13-20(17(2)14-31-19)33-18(3)12-21(23(28)25(33)34)36-15-27(29)8-10-30-11-9-27/h6-14,30,35H,15H2,1-5H3
InChIKeyNQPZICUDPYJKJX-UHFFFAOYSA-N
MW555.45 g/mol
LogP4.93
Rot. Bonds6

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

3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 118558307) has the molecular formula C27H28BrFN4O3 and a molecular weight of 555.45 g/mol. Its IUPAC name is 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
PubChem CID118558307
Molecular FormulaC27H28BrFN4O3
Molecular Weight555.45 g/mol
Exact Mass554.13
IUPAC Name3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
SMILESCc1cnc(-c2nc(C(C)(C)O)ccc2C)cc1-n1c(C)cc(OCC2(F)C=CNC=C2)c(Br)c1=O
InChIInChI=1S/C27H28BrFN4O3/c1-16-6-7-22(26(4,5)35)32-24(16)19-13-20(17(2)14-31-19)33-18(3)12-21(23(28)25(33)34)36-15-27(29)8-10-30-11-9-27/h6-14,30,35H,15H2,1-5H3
InChIKeyNQPZICUDPYJKJX-UHFFFAOYSA-N
XLogP4.93
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The IUPAC name of 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 118558307) is 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The canonical SMILES for 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is Cc1cnc(-c2nc(C(C)(C)O)ccc2C)cc1-n1c(C)cc(OCC2(F)C=CNC=C2)c(Br)c1=O.
What is the InChIKey of 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
The InChIKey is NQPZICUDPYJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrFN4O3/c1-16-6-7-22(26(4,5)35)32-24(16)19-13-20(17(2)14-31-19)33-18(3)12-21(23(28)25(33)34)36-15-27(29)8-10-30-11-9-27/h6-14,30,35H,15H2,1-5H3.
What are the key properties of 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?
3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 555.45 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-fluoro-1H-pyridin-4-yl)methoxy]-1-[2-[6-(2-hydroxypropan-2-yl)-3-methyl-2-pyridinyl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 118558307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).