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

C36H33F2N3O5 — CID 66855100

IUPACmethyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@H](OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@H](c2ccc(C(C)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C36H33F2N3O5/c1-21(2)23-12-14-25(15-13-23)31(42)29-30(24-16-18-27(19-17-24)36(4,37)38)41(28-20-11-22(3)39-40-28)34(43)33(29)46-32(35(44)45-5)26-9-7-6-8-10-26/h6-21,30,32H,1-5H3/t30-,32+/m0/s1
InChIKeyNRZJUVILCZKJFT-XDFJSJKPSA-N
MW625.67 g/mol
LogP7.18
Rot. Bonds10

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

methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate (PubChem CID 66855100) has the molecular formula C36H33F2N3O5 and a molecular weight of 625.67 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate
PubChem CID66855100
Molecular FormulaC36H33F2N3O5
Molecular Weight625.67 g/mol
Exact Mass625.24
IUPAC Namemethyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)[C@H](OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@H](c2ccc(C(C)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C36H33F2N3O5/c1-21(2)23-12-14-25(15-13-23)31(42)29-30(24-16-18-27(19-17-24)36(4,37)38)41(28-20-11-22(3)39-40-28)34(43)33(29)46-32(35(44)45-5)26-9-7-6-8-10-26/h6-21,30,32H,1-5H3/t30-,32+/m0/s1
InChIKeyNRZJUVILCZKJFT-XDFJSJKPSA-N
XLogP7.18
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-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-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate (CID 66855100) is methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate is COC(=O)[C@H](OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@H](c2ccc(C(C)(F)F)cc2)N(c2ccc(C)nn2)C1=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The InChIKey is NRZJUVILCZKJFT-XDFJSJKPSA-N. The full InChI is InChI=1S/C36H33F2N3O5/c1-21(2)23-12-14-25(15-13-23)31(42)29-30(24-16-18-27(19-17-24)36(4,37)38)41(28-20-11-22(3)39-40-28)34(43)33(29)46-32(35(44)45-5)26-9-7-6-8-10-26/h6-21,30,32H,1-5H3/t30-,32+/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate has a molecular weight of 625.67 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2H-pyrrol-4-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 66855100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).