3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide

C31H37F4N3O6 — CID 162437252

About 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide

3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide (PubChem CID 162437252) has the molecular formula C31H37F4N3O6 and a molecular weight of 623.64 g/mol. Its IUPAC name is 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide.

Molecular Properties

• Compound Name: 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide
• PubChem CID: 162437252
• Molecular Formula: C31H37F4N3O6
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.26
• IUPAC Name: 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide
• SMILES: CNC=O.COc1cc(F)c(C2CC(=O)N(c3c(C)ccn(CC4CCO4)c3=O)C2)c(F)c1.Cc1ccc(F)cc1.OCF
• InChI: InChI=1S/C21H22F2N2O4.C7H7F.C2H5NO.CH3FO/c1-12-3-5-24(11-14-4-6-29-14)21(27)20(12)25-10-13(7-18(25)26)19-16(22)8-15(28-2)9-17(19)23;1-6-2-4-7(8)5-3-6;1-3-2-4;2-1-3/h3,5,8-9,13-14H,4,6-7,10-11H2,1-2H3;2-5H,1H3;2H,1H3,(H,3,4);3H,1H2
• InChIKey: NKRKLZSCNNIMIY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide (CID 162437252) is 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide.

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

The canonical SMILES for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide is CNC=O.COc1cc(F)c(C2CC(=O)N(c3c(C)ccn(CC4CCO4)c3=O)C2)c(F)c1.Cc1ccc(F)cc1.OCF.

What is the InChIKey of 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide?

The InChIKey is NKRKLZSCNNIMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4.C7H7F.C2H5NO.CH3FO/c1-12-3-5-24(11-14-4-6-29-14)21(27)20(12)25-10-13(7-18(25)26)19-16(22)8-15(28-2)9-17(19)23;1-6-2-4-7(8)5-3-6;1-3-2-4;2-1-3/h3,5,8-9,13-14H,4,6-7,10-11H2,1-2H3;2-5H,1H3;2H,1H3,(H,3,4);3H,1H2.

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

3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide has a molecular weight of 623.64 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]-4-methyl-1-(oxetan-2-ylmethyl)pyridin-2-one;fluoromethanol;1-fluoro-4-methylbenzene;N-methylformamide is sourced from PubChem (CID 162437252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).