methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate

C33H26F3N3O6 — CID 66854305

IUPACmethyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@H](OC1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC(F)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C33H26F3N3O6/c1-19-9-12-22(13-10-19)28(40)26-27(21-14-16-24(17-15-21)45-33(34,35)36)39(25-18-11-20(2)37-38-25)31(41)30(26)44-29(32(42)43-3)23-7-5-4-6-8-23/h4-18,27,29H,1-3H3/t27-,29-/m1/s1
InChIKeyWYJRFWDKLWAQAV-XRKRLSELSA-N
MW617.58 g/mol
LogP6.15
Rot. Bonds9

About methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate

methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate (PubChem CID 66854305) has the molecular formula C33H26F3N3O6 and a molecular weight of 617.58 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
PubChem CID66854305
Molecular FormulaC33H26F3N3O6
Molecular Weight617.58 g/mol
Exact Mass617.18
IUPAC Namemethyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@H](OC1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC(F)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C33H26F3N3O6/c1-19-9-12-22(13-10-19)28(40)26-27(21-14-16-24(17-15-21)45-33(34,35)36)39(25-18-11-20(2)37-38-25)31(41)30(26)44-29(32(42)43-3)23-7-5-4-6-8-23/h4-18,27,29H,1-3H3/t27-,29-/m1/s1
InChIKeyWYJRFWDKLWAQAV-XRKRLSELSA-N
XLogP6.15
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate (CID 66854305) is methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate is COC(=O)[C@H](OC1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(OC(F)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The InChIKey is WYJRFWDKLWAQAV-XRKRLSELSA-N. The full InChI is InChI=1S/C33H26F3N3O6/c1-19-9-12-22(13-10-19)28(40)26-27(21-14-16-24(17-15-21)45-33(34,35)36)39(25-18-11-20(2)37-38-25)31(41)30(26)44-29(32(42)43-3)23-7-5-4-6-8-23/h4-18,27,29H,1-3H3/t27-,29-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate has a molecular weight of 617.58 g/mol, XLogP of 6.15, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 66854305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).