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

C30H27F6N5O4 — CID 169319061

IUPACN-[(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
SMILESCOc1cc(F)c([C@@H]2CN(c3ccc(F)c(N4C[C@@H]5C[C@H]4CN5C)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H27F6N5O4/c1-39-12-17-9-16(39)13-40(17)27-21(31)7-8-24(37-27)41-14-20(25-22(32)10-19(44-2)11-23(25)33)26(29(41)43)38-28(42)15-3-5-18(6-4-15)45-30(34,35)36/h3-8,10-11,16-17,20,26H,9,12-14H2,1-2H3,(H,38,42)/t16-,17-,20-,26-/m0/s1
InChIKeyFJLPKXJCTBHVGM-CVJKZBOTSA-N
MW635.57 g/mol
LogP4.23
Rot. Bonds7

About 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

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 (PubChem CID 169319061) has the molecular formula C30H27F6N5O4 and a molecular weight of 635.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169319061
Molecular FormulaC30H27F6N5O4
Molecular Weight635.57 g/mol
Exact Mass635.20
IUPAC NameN-[(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
SMILESCOc1cc(F)c([C@@H]2CN(c3ccc(F)c(N4C[C@@H]5C[C@H]4CN5C)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C30H27F6N5O4/c1-39-12-17-9-16(39)13-40(17)27-21(31)7-8-24(37-27)41-14-20(25-22(32)10-19(44-2)11-23(25)33)26(29(41)43)38-28(42)15-3-5-18(6-4-15)45-30(34,35)36/h3-8,10-11,16-17,20,26H,9,12-14H2,1-2H3,(H,38,42)/t16-,17-,20-,26-/m0/s1
InChIKeyFJLPKXJCTBHVGM-CVJKZBOTSA-N
XLogP4.23
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.57
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 162437511
4-chloro-N-[(3S,4R)-1-[3-cyano-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
CID 169319129
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
4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
CID 162437504
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-[(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
4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
CID 162437538
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(F)c([C@@H]2CN(c3ccc(F)c(N4C[C@@H]5C[C@H]4CN5C)n3)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-[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?
The InChIKey is FJLPKXJCTBHVGM-CVJKZBOTSA-N. The full InChI is InChI=1S/C30H27F6N5O4/c1-39-12-17-9-16(39)13-40(17)27-21(31)7-8-24(37-27)41-14-20(25-22(32)10-19(44-2)11-23(25)33)26(29(41)43)38-28(42)15-3-5-18(6-4-15)45-30(34,35)36/h3-8,10-11,16-17,20,26H,9,12-14H2,1-2H3,(H,38,42)/t16-,17-,20-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 635.57 g/mol, XLogP of 4.23, 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-[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 is sourced from PubChem (CID 169319061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).