4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C29H27F4N3O6 — CID 169319519

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319519) has the molecular formula C29H27F4N3O6 and a molecular weight of 589.54 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319519
• Molecular Formula: C29H27F4N3O6
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.18
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCO4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C29H27F4N3O6/c1-15-7-9-35(13-18-8-10-41-18)28(39)25(15)36-14-20(23-21(30)11-19(40-2)12-22(23)31)24(27(36)38)34-26(37)16-3-5-17(6-4-16)42-29(32)33/h3-7,9,11-12,18,20,24,29H,8,10,13-14H2,1-2H3,(H,34,37)/t18?,20-,24-/m0/s1
• InChIKey: IVCDYMYBDSBCLX-LNZZOJCLSA-N
• XLogP: 3.76
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319519) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCO4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is IVCDYMYBDSBCLX-LNZZOJCLSA-N. The full InChI is InChI=1S/C29H27F4N3O6/c1-15-7-9-35(13-18-8-10-41-18)28(39)25(15)36-14-20(23-21(30)11-19(40-2)12-22(23)31)24(27(36)38)34-26(37)16-3-5-17(6-4-16)42-29(32)33/h3-7,9,11-12,18,20,24,29H,8,10,13-14H2,1-2H3,(H,34,37)/t18?,20-,24-/m0/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 589.54 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxetan-2-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).