3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide

C28H31F4N3O7 — CID 162437890

About 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide

3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide (PubChem CID 162437890) has the molecular formula C28H31F4N3O7 and a molecular weight of 597.56 g/mol. Its IUPAC name is 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide
• PubChem CID: 162437890
• Molecular Formula: C28H31F4N3O7
• Molecular Weight: 597.56 g/mol
• Exact Mass: 597.21
• IUPAC Name: 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(F)cc1.COc1cc(F)c(C2CC(=O)N(c3cccn(CC(O)CO)c3=O)C2)c(F)c1.OCF
• InChI: InChI=1S/C19H20F2N2O5.C8H8FNO.CH3FO/c1-28-13-6-14(20)18(15(21)7-13)11-5-17(26)23(8-11)16-3-2-4-22(19(16)27)9-12(25)10-24;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h2-4,6-7,11-12,24-25H,5,8-10H2,1H3;2-5H,1H3,(H,10,11);3H,1H2
• InChIKey: PREWBYDEDQVZEE-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 141.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.56
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide?

The IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide (CID 162437890) is 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide.

What is the SMILES notation for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide?

The canonical SMILES for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide is CNC(=O)c1ccc(F)cc1.COc1cc(F)c(C2CC(=O)N(c3cccn(CC(O)CO)c3=O)C2)c(F)c1.OCF.

What is the InChIKey of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide?

The InChIKey is PREWBYDEDQVZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5.C8H8FNO.CH3FO/c1-28-13-6-14(20)18(15(21)7-13)11-5-17(26)23(8-11)16-3-2-4-22(19(16)27)9-12(25)10-24;1-10-8(11)6-2-4-7(9)5-3-6;2-1-3/h2-4,6-7,11-12,24-25H,5,8-10H2,1H3;2-5H,1H3,(H,10,11);3H,1H2.

What are the key properties of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide?

3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide has a molecular weight of 597.56 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-1-(2,3-dihydroxypropyl)pyridin-2-one;fluoromethanol;4-fluoro-N-methylbenzamide is sourced from PubChem (CID 162437890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).