ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate

C41H53F4N3O4 — CID 170026989

IUPACethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate
SMILESCCOC(=O)C[C@H](CCC(=O)[C@H](C(CC)C(C)C)n1nc(CCN2CCC2)c(C)c(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C41H53F4N3O4/c1-9-31(24(3)4)39(48-40(51)28(8)27(7)34(46-48)17-20-47-18-12-19-47)35(49)16-15-29(23-36(50)52-10-2)32-21-30(22-33(38(32)42)41(43,44)45)37-25(5)13-11-14-26(37)6/h11,13-14,21-22,24,29,31,39H,9-10,12,15-20,23H2,1-8H3/t29-,31?,39-/m0/s1
InChIKeyIKYBLPCAMJUTNI-CYDFXNHBSA-N
MW727.88 g/mol
LogP8.86
Rot. Bonds16

About ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate

ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate (PubChem CID 170026989) has the molecular formula C41H53F4N3O4 and a molecular weight of 727.88 g/mol. Its IUPAC name is ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate.

Molecular Properties

Compound Nameethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate
PubChem CID170026989
Molecular FormulaC41H53F4N3O4
Molecular Weight727.88 g/mol
Exact Mass727.40
IUPAC Nameethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate
SMILESCCOC(=O)C[C@H](CCC(=O)[C@H](C(CC)C(C)C)n1nc(CCN2CCC2)c(C)c(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C(F)(F)F)c1F
InChIInChI=1S/C41H53F4N3O4/c1-9-31(24(3)4)39(48-40(51)28(8)27(7)34(46-48)17-20-47-18-12-19-47)35(49)16-15-29(23-36(50)52-10-2)32-21-30(22-33(38(32)42)41(43,44)45)37-25(5)13-11-14-26(37)6/h11,13-14,21-22,24,29,31,39H,9-10,12,15-20,23H2,1-8H3/t29-,31?,39-/m0/s1
InChIKeyIKYBLPCAMJUTNI-CYDFXNHBSA-N
XLogP8.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate with MolForge

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Related Compounds

ethyl (3S,7S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-7-[3-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoate
CID 170028013
CID 174089736
CID 174089736
ethyl 3-[[2-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-chloro-5-(2,6-dimethylphenyl)-2-fluorophenyl]propanoate
CID 175327075
ethyl (3S)-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-3-[[(2S)-2-[3-[2-(3-methoxyazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 170027102
CID 165064782
CID 165064782
5-(2,6-dimethylphenyl)-2-fluoro-1-propan-2-yl-3-(trifluoromethyl)benzene
CID 177292062
(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid
CID 170027918
ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(3-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
CID 160965938
ethyl (3S)-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[(2S)-2-[5-[2-(3-fluoro-3-methylazetidin-1-yl)ethyl]-4-methyl-2-oxopyrimidin-1-yl]-4-methylpentanoyl]amino]propanoate
CID 169085199
ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-3-[2,6-difluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate
CID 164988337
(3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(azetidin-1-yl)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2,6-difluoro-3-(trifluoromethyl)-5-(2,4,6-trimethylphenyl)phenyl]-8-methyl-5-oxononanoate;sulfane
CID 164986775
(3S,5S)-5-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]-7-methyl-4-oxooctanoic acid
CID 168984540

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate?
The IUPAC name of ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate (CID 170026989) is ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate.
What is the SMILES notation for ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate?
The canonical SMILES for ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate is CCOC(=O)C[C@H](CCC(=O)[C@H](C(CC)C(C)C)n1nc(CCN2CCC2)c(C)c(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C(F)(F)F)c1F.
What is the InChIKey of ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate?
The InChIKey is IKYBLPCAMJUTNI-CYDFXNHBSA-N. The full InChI is InChI=1S/C41H53F4N3O4/c1-9-31(24(3)4)39(48-40(51)28(8)27(7)34(46-48)17-20-47-18-12-19-47)35(49)16-15-29(23-36(50)52-10-2)32-21-30(22-33(38(32)42)41(43,44)45)37-25(5)13-11-14-26(37)6/h11,13-14,21-22,24,29,31,39H,9-10,12,15-20,23H2,1-8H3/t29-,31?,39-/m0/s1.
What are the key properties of ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate?
ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate has a molecular weight of 727.88 g/mol, XLogP of 8.86, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,7S)-7-[3-[2-(azetidin-1-yl)ethyl]-4,5-dimethyl-6-oxopyridazin-1-yl]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-8-ethyl-9-methyl-6-oxodecanoate is sourced from PubChem (CID 170026989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).