3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

C25H16BrFN2O4 — CID 108645496

IUPAC3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccccc1F)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H16BrFN2O4/c26-16-5-6-19-15(11-16)12-20(33-19)23(30)21-22(17-3-1-2-4-18(17)27)29(25(32)24(21)31)13-14-7-9-28-10-8-14/h1-12,22,31H,13H2
InChIKeyCUNYKNIXGBMPIT-UHFFFAOYSA-N
MW507.32 g/mol
LogP5.51
Rot. Bonds5

About 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one

3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108645496) has the molecular formula C25H16BrFN2O4 and a molecular weight of 507.32 g/mol. Its IUPAC name is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID108645496
Molecular FormulaC25H16BrFN2O4
Molecular Weight507.32 g/mol
Exact Mass506.03
IUPAC Name3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccccc1F)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C25H16BrFN2O4/c26-16-5-6-19-15(11-16)12-20(33-19)23(30)21-22(17-3-1-2-4-18(17)27)29(25(32)24(21)31)13-14-7-9-28-10-8-14/h1-12,22,31H,13H2
InChIKeyCUNYKNIXGBMPIT-UHFFFAOYSA-N
XLogP5.51
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.32
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108579941
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108645657
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108643001
3-(5-bromo-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108605543
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108648065
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-propyl-2H-pyrrol-5-one
CID 108637554
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108660093
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108623730
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635063
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3270102
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576638
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(1H-indol-3-yl)-2H-pyrrol-5-one
CID 108604151

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108645496) is 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccccc1F)c1cc2cc(Br)ccc2o1.
What is the InChIKey of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is CUNYKNIXGBMPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrFN2O4/c26-16-5-6-19-15(11-16)12-20(33-19)23(30)21-22(17-3-1-2-4-18(17)27)29(25(32)24(21)31)13-14-7-9-28-10-8-14/h1-12,22,31H,13H2.
What are the key properties of 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 507.32 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-benzofuran-2-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).