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

C37H46F4N4O4 — CID 168984618

IUPACethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1nc(CCN2CCC(F)(F)C2)cc(C)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F
InChIInChI=1S/C37H46F4N4O4/c1-8-49-32(46)19-30(29-18-26(14-24(6)34(29)39)33-22(4)15-27(38)16-23(33)5)42-35(47)31(13-21(2)3)45-36(48)25(7)17-28(43-45)9-11-44-12-10-37(40,41)20-44/h14-18,21,30-31H,8-13,19-20H2,1-7H3,(H,42,47)/t30-,31-/m0/s1
InChIKeyJMQIQXOVMCBHML-CONSDPRKSA-N
MW686.79 g/mol
LogP6.70
Rot. Bonds13

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

ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (PubChem CID 168984618) has the molecular formula C37H46F4N4O4 and a molecular weight of 686.79 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
PubChem CID168984618
Molecular FormulaC37H46F4N4O4
Molecular Weight686.79 g/mol
Exact Mass686.35
IUPAC Nameethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1nc(CCN2CCC(F)(F)C2)cc(C)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F
InChIInChI=1S/C37H46F4N4O4/c1-8-49-32(46)19-30(29-18-26(14-24(6)34(29)39)33-22(4)15-27(38)16-23(33)5)42-35(47)31(13-21(2)3)45-36(48)25(7)17-28(43-45)9-11-44-12-10-37(40,41)20-44/h14-18,21,30-31H,8-13,19-20H2,1-7H3,(H,42,47)/t30-,31-/m0/s1
InChIKeyJMQIQXOVMCBHML-CONSDPRKSA-N
XLogP6.70
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate (CID 168984618) is ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is CCOC(=O)C[C@H](NC(=O)[C@H](CC(C)C)n1nc(CCN2CCC(F)(F)C2)cc(C)c1=O)c1cc(-c2c(C)cc(F)cc2C)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
The InChIKey is JMQIQXOVMCBHML-CONSDPRKSA-N. The full InChI is InChI=1S/C37H46F4N4O4/c1-8-49-32(46)19-30(29-18-26(14-24(6)34(29)39)33-22(4)15-27(38)16-23(33)5)42-35(47)31(13-21(2)3)45-36(48)25(7)17-28(43-45)9-11-44-12-10-37(40,41)20-44/h14-18,21,30-31H,8-13,19-20H2,1-7H3,(H,42,47)/t30-,31-/m0/s1.
What are the key properties of ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate?
ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate has a molecular weight of 686.79 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2S)-2-[3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoate is sourced from PubChem (CID 168984618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).