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

C31H32F3N3O6 — CID 169319355

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H32F3N3O6/c1-18-9-12-36(16-19-10-13-42-14-11-19)30(40)27(18)37-17-24(23-8-7-22(41-2)15-25(23)32)26(29(37)39)35-28(38)20-3-5-21(6-4-20)43-31(33)34/h3-9,12,15,19,24,26,31H,10-11,13-14,16-17H2,1-2H3,(H,35,38)/t24-,26-/m0/s1
InChIKeyBPSZPOSICIEVEL-AHWVRZQESA-N
MW599.61 g/mol
LogP4.26
Rot. Bonds9

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319355) has the molecular formula C31H32F3N3O6 and a molecular weight of 599.61 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319355
Molecular FormulaC31H32F3N3O6
Molecular Weight599.61 g/mol
Exact Mass599.22
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H32F3N3O6/c1-18-9-12-36(16-19-10-13-42-14-11-19)30(40)27(18)37-17-24(23-8-7-22(41-2)15-25(23)32)26(29(37)39)35-28(38)20-3-5-21(6-4-20)43-31(33)34/h3-9,12,15,19,24,26,31H,10-11,13-14,16-17H2,1-2H3,(H,35,38)/t24-,26-/m0/s1
InChIKeyBPSZPOSICIEVEL-AHWVRZQESA-N
XLogP4.26
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Related Compounds

ZD-0892
CID 9892148
Cyclohexylalanine derived inhibitor, 22
CID 23647724
Cyclohexylalanine derived inhibitor, 23
CID 23647726
(2S)-N-[(3S)-6-(benzylamino)-5,5-difluoro-2-methyl-4-oxohexan-3-yl]-1-[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 11801735
1-[(2S)-3-methyl-2-[(4-phenoxybenzoyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 44298605
2,3-Dihydro-3-oxo-2-(tetrahydro-2H-pyran-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540282
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
US20230348426, Example 149
CID 169318938
US20230348426, Example 490
CID 169318968
US20230348426, Example 687
CID 169318980
US20230348426, Example 459
CID 169318981
US20230348426, Example 288
CID 169318995

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319355) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1ccc([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)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-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is BPSZPOSICIEVEL-AHWVRZQESA-N. The full InChI is InChI=1S/C31H32F3N3O6/c1-18-9-12-36(16-19-10-13-42-14-11-19)30(40)27(18)37-17-24(23-8-7-22(41-2)15-25(23)32)26(29(37)39)35-28(38)20-3-5-21(6-4-20)43-31(33)34/h3-9,12,15,19,24,26,31H,10-11,13-14,16-17H2,1-2H3,(H,35,38)/t24-,26-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 599.61 g/mol, XLogP of 4.26, 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-fluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).