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

C35H30F3N3O6 — CID 66854800

IUPACmethyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@H](OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@@H](c2ccc(OC(F)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C35H30F3N3O6/c1-20(2)22-11-13-24(14-12-22)30(42)28-29(23-15-17-26(18-16-23)47-35(36,37)38)41(27-19-10-21(3)39-40-27)33(43)32(28)46-31(34(44)45-4)25-8-6-5-7-9-25/h5-20,29,31H,1-4H3/t29-,31-/m1/s1
InChIKeySIKPOJJGHJMESL-BVRKHOPBSA-N
MW645.63 g/mol
LogP6.96
Rot. Bonds10

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

methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate (PubChem CID 66854800) has the molecular formula C35H30F3N3O6 and a molecular weight of 645.63 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
PubChem CID66854800
Molecular FormulaC35H30F3N3O6
Molecular Weight645.63 g/mol
Exact Mass645.21
IUPAC Namemethyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@H](OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@@H](c2ccc(OC(F)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C35H30F3N3O6/c1-20(2)22-11-13-24(14-12-22)30(42)28-29(23-15-17-26(18-16-23)47-35(36,37)38)41(27-19-10-21(3)39-40-27)33(43)32(28)46-31(34(44)45-4)25-8-6-5-7-9-25/h5-20,29,31H,1-4H3/t29-,31-/m1/s1
InChIKeySIKPOJJGHJMESL-BVRKHOPBSA-N
XLogP6.96
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-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)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate (CID 66854800) is methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate is COC(=O)[C@H](OC1=C(C(=O)c2ccc(C(C)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)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The InChIKey is SIKPOJJGHJMESL-BVRKHOPBSA-N. The full InChI is InChI=1S/C35H30F3N3O6/c1-20(2)22-11-13-24(14-12-22)30(42)28-29(23-15-17-26(18-16-23)47-35(36,37)38)41(27-19-10-21(3)39-40-27)33(43)32(28)46-31(34(44)45-4)25-8-6-5-7-9-25/h5-20,29,31H,1-4H3/t29-,31-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate has a molecular weight of 645.63 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 66854800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).