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1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one

C24H18BrFN4O — CID 158889981

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
SMILESCn1cc(C2=NCc3ccc(-c4ccn(Cc5cc(F)cc(Br)c5)c(=O)c4)cc32)cn1
InChIInChI=1S/C24H18BrFN4O/c1-29-14-19(12-28-29)24-22-8-16(2-3-18(22)11-27-24)17-4-5-30(23(31)9-17)13-15-6-20(25)10-21(26)7-15/h2-10,12,14H,11,13H2,1H3
InChIKeyJECKFMSVGULXHB-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.55
Rot. Bonds4

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one

1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one (PubChem CID 158889981) has the molecular formula C24H18BrFN4O and a molecular weight of 477.34 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
PubChem CID158889981
Molecular FormulaC24H18BrFN4O
Molecular Weight477.34 g/mol
Exact Mass476.06
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one
SMILESCn1cc(C2=NCc3ccc(-c4ccn(Cc5cc(F)cc(Br)c5)c(=O)c4)cc32)cn1
InChIInChI=1S/C24H18BrFN4O/c1-29-14-19(12-28-29)24-22-8-16(2-3-18(22)11-27-24)17-4-5-30(23(31)9-17)13-15-6-20(25)10-21(26)7-15/h2-10,12,14H,11,13H2,1H3
InChIKeyJECKFMSVGULXHB-UHFFFAOYSA-N
XLogP4.55
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one (CID 158889981) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one is Cn1cc(C2=NCc3ccc(-c4ccn(Cc5cc(F)cc(Br)c5)c(=O)c4)cc32)cn1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
The InChIKey is JECKFMSVGULXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN4O/c1-29-14-19(12-28-29)24-22-8-16(2-3-18(22)11-27-24)17-4-5-30(23(31)9-17)13-15-6-20(25)10-21(26)7-15/h2-10,12,14H,11,13H2,1H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one?
1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one has a molecular weight of 477.34 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-[3-(1-methylpyrazol-4-yl)-1H-isoindol-5-yl]pyridin-2-one is sourced from PubChem (CID 158889981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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