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

C39H51F2N3O4 — CID 170028013

IUPACethyl (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
SMILESCCOC(=O)CC(CCC(=O)[C@H](CC(C)C)n1nc(CCN2CC[C@@H](F)C2)cc(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F
InChIInChI=1S/C39H51F2N3O4/c1-8-48-36(46)22-29(33-21-30(19-27(6)38(33)41)37-25(4)10-9-11-26(37)5)12-13-35(45)34(18-24(2)3)44-39(47)28(7)20-32(42-44)15-17-43-16-14-31(40)23-43/h9-11,19-21,24,29,31,34H,8,12-18,22-23H2,1-7H3/t29?,31-,34+/m1/s1
InChIKeyUPVZVABSRHSOMU-WQPIOLEISA-N
MW663.85 g/mol
LogP7.54
Rot. Bonds15

About 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

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 (PubChem CID 170028013) has the molecular formula C39H51F2N3O4 and a molecular weight of 663.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID170028013
Molecular FormulaC39H51F2N3O4
Molecular Weight663.85 g/mol
Exact Mass663.38
IUPAC Nameethyl (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
SMILESCCOC(=O)CC(CCC(=O)[C@H](CC(C)C)n1nc(CCN2CC[C@@H](F)C2)cc(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F
InChIInChI=1S/C39H51F2N3O4/c1-8-48-36(46)22-29(33-21-30(19-27(6)38(33)41)37-25(4)10-9-11-26(37)5)12-13-35(45)34(18-24(2)3)44-39(47)28(7)20-32(42-44)15-17-43-16-14-31(40)23-43/h9-11,19-21,24,29,31,34H,8,12-18,22-23H2,1-7H3/t29?,31-,34+/m1/s1
InChIKeyUPVZVABSRHSOMU-WQPIOLEISA-N
XLogP7.54
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC(CCC(=O)[C@H](CC(C)C)n1nc(CCN2CC[C@@H](F)C2)cc(C)c1=O)c1cc(-c2c(C)cccc2C)cc(C)c1F.
What is the InChIKey of 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?
The InChIKey is UPVZVABSRHSOMU-WQPIOLEISA-N. The full InChI is InChI=1S/C39H51F2N3O4/c1-8-48-36(46)22-29(33-21-30(19-27(6)38(33)41)37-25(4)10-9-11-26(37)5)12-13-35(45)34(18-24(2)3)44-39(47)28(7)20-32(42-44)15-17-43-16-14-31(40)23-43/h9-11,19-21,24,29,31,34H,8,12-18,22-23H2,1-7H3/t29?,31-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 663.85 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170028013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).