3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one

C28H22Cl2FN5O4 — CID 137498024

About 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one

3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one (PubChem CID 137498024) has the molecular formula C28H22Cl2FN5O4 and a molecular weight of 582.42 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one
• PubChem CID: 137498024
• Molecular Formula: C28H22Cl2FN5O4
• Molecular Weight: 582.42 g/mol
• Exact Mass: 581.10
• IUPAC Name: 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one
• SMILES: Cn1cnc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ncc(Cl)cn2)C3(OC2CC(O)C2)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C28H22Cl2FN5O4/c1-35-12-23(34-14-35)26(38)15-6-21-25(22(31)7-15)28(40-20-8-19(37)9-20,16-2-4-17(29)5-3-16)36(27(21)39)13-24-32-10-18(30)11-33-24/h2-7,10-12,14,19-20,37H,8-9,13H2,1H3
• InChIKey: LLZHQJFENLSCJU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one?

The IUPAC name of 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one (CID 137498024) is 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one.

What is the SMILES notation for 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one?

The canonical SMILES for 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one is Cn1cnc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ncc(Cl)cn2)C3(OC2CC(O)C2)c2ccc(Cl)cc2)c1.

What is the InChIKey of 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one?

The InChIKey is LLZHQJFENLSCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2FN5O4/c1-35-12-23(34-14-35)26(38)15-6-21-25(22(31)7-15)28(40-20-8-19(37)9-20,16-2-4-17(29)5-3-16)36(27(21)39)13-24-32-10-18(30)11-33-24/h2-7,10-12,14,19-20,37H,8-9,13H2,1H3.

What are the key properties of 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one?

3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one has a molecular weight of 582.42 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-3-(3-hydroxycyclobutyl)oxy-6-(1-methylimidazole-4-carbonyl)isoindol-1-one is sourced from PubChem (CID 137498024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).