N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C29H24F6N4O6 — CID 169319248

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4CC(C)OCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C29H24F6N4O6/c1-14-11-38(23(40)13-44-14)22-8-7-19(30)26(36-22)39-12-18(24-20(31)9-17(43-2)10-21(24)32)25(28(39)42)37-27(41)15-3-5-16(6-4-15)45-29(33,34)35/h3-10,14,18,25H,11-13H2,1-2H3,(H,37,41)/t14?,18-,25-/m0/s1
InChIKeyZPFTZTFIMRZFTG-OKFQZVDYSA-N
MW638.52 g/mol
LogP4.09
Rot. Bonds7

About N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169319248) has the molecular formula C29H24F6N4O6 and a molecular weight of 638.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169319248
Molecular FormulaC29H24F6N4O6
Molecular Weight638.52 g/mol
Exact Mass638.16
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nc(N4CC(C)OCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C29H24F6N4O6/c1-14-11-38(23(40)13-44-14)22-8-7-19(30)26(36-22)39-12-18(24-20(31)9-17(43-2)10-21(24)32)25(28(39)42)37-27(41)15-3-5-16(6-4-15)45-29(33,34)35/h3-10,14,18,25H,11-13H2,1-2H3,(H,37,41)/t14?,18-,25-/m0/s1
InChIKeyZPFTZTFIMRZFTG-OKFQZVDYSA-N
XLogP4.09
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[5-fluoro-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319061
N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(3-fluoro-2-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933824
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319017
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 169319135
N-[(4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933783
N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 166933864
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-4-methyl-2-oxo-3-pyridinyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319281
N-[(4R)-1-[1-(2,2-difluoroethyl)-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 162437871
N-[(3S,4R)-1-(1-cyclobutyl-4-methyl-2-oxo-3-pyridinyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319199
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-morpholin-4-ylethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169318954
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 169319405
N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(1-ethyl-2-oxopyrrolidin-3-yl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 162437256

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169319248) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4CC(C)OCC4=O)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.
What is the InChIKey of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZPFTZTFIMRZFTG-OKFQZVDYSA-N. The full InChI is InChI=1S/C29H24F6N4O6/c1-14-11-38(23(40)13-44-14)22-8-7-19(30)26(36-22)39-12-18(24-20(31)9-17(43-2)10-21(24)32)25(28(39)42)37-27(41)15-3-5-16(6-4-15)45-29(33,34)35/h3-10,14,18,25H,11-13H2,1-2H3,(H,37,41)/t14?,18-,25-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 638.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-(2-methyl-5-oxomorpholin-4-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169319248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).