ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate

C37H48F2N4O4 — CID 175588065

IUPACethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(CC(C)C)n1nc(CCN2CC(CF)C2)cc(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F
InChIInChI=1S/C37H48F2N4O4/c1-8-47-33(44)18-31(30-17-28(15-25(6)35(30)39)34-23(4)10-9-11-24(34)5)40-36(45)32(14-22(2)3)43-37(46)26(7)16-29(41-43)12-13-42-20-27(19-38)21-42/h9-11,15-17,22,27,31-32H,8,12-14,18-21H2,1-7H3,(H,40,45)
InChIKeyDKIGCVKFOMBZGF-UHFFFAOYSA-N
MW650.81 g/mol
LogP6.12
Rot. Bonds14

About ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate

ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate (PubChem CID 175588065) has the molecular formula C37H48F2N4O4 and a molecular weight of 650.81 g/mol. Its IUPAC name is ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
PubChem CID175588065
Molecular FormulaC37H48F2N4O4
Molecular Weight650.81 g/mol
Exact Mass650.36
IUPAC Nameethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)C(CC(C)C)n1nc(CCN2CC(CF)C2)cc(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F
InChIInChI=1S/C37H48F2N4O4/c1-8-47-33(44)18-31(30-17-28(15-25(6)35(30)39)34-23(4)10-9-11-24(34)5)40-36(45)32(14-22(2)3)43-37(46)26(7)16-29(41-43)12-13-42-20-27(19-38)21-42/h9-11,15-17,22,27,31-32H,8,12-14,18-21H2,1-7H3,(H,40,45)
InChIKeyDKIGCVKFOMBZGF-UHFFFAOYSA-N
XLogP6.12
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate (CID 175588065) is ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate is CCOC(=O)CC(NC(=O)C(CC(C)C)n1nc(CCN2CC(CF)C2)cc(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F.
What is the InChIKey of ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
The InChIKey is DKIGCVKFOMBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F2N4O4/c1-8-47-33(44)18-31(30-17-28(15-25(6)35(30)39)34-23(4)10-9-11-24(34)5)40-36(45)32(14-22(2)3)43-37(46)26(7)16-29(41-43)12-13-42-20-27(19-38)21-42/h9-11,15-17,22,27,31-32H,8,12-14,18-21H2,1-7H3,(H,40,45).
What are the key properties of ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate?
ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate has a molecular weight of 650.81 g/mol, XLogP of 6.12, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]-3-[[2-[3-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 175588065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).