methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate

C34H29F3N4O5 — CID 66854037

IUPACmethyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)C(OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@H](c2ccc(C(F)(F)F)nc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C34H29F3N4O5/c1-19(2)21-11-13-22(14-12-21)29(42)27-28(24-15-16-25(38-18-24)34(35,36)37)41(26-17-10-20(3)39-40-26)32(43)31(27)46-30(33(44)45-4)23-8-6-5-7-9-23/h5-19,28,30H,1-4H3/t28-,30?/m0/s1
InChIKeyAHXKDIXQTRRQAM-MBCWZBCWSA-N
MW630.62 g/mol
LogP6.48
Rot. Bonds9

About methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate

methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate (PubChem CID 66854037) has the molecular formula C34H29F3N4O5 and a molecular weight of 630.62 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
PubChem CID66854037
Molecular FormulaC34H29F3N4O5
Molecular Weight630.62 g/mol
Exact Mass630.21
IUPAC Namemethyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate
SMILESCOC(=O)C(OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@H](c2ccc(C(F)(F)F)nc2)N(c2ccc(C)nn2)C1=O)c1ccccc1
InChIInChI=1S/C34H29F3N4O5/c1-19(2)21-11-13-22(14-12-21)29(42)27-28(24-15-16-25(38-18-24)34(35,36)37)41(26-17-10-20(3)39-40-26)32(43)31(27)46-30(33(44)45-4)23-8-6-5-7-9-23/h5-19,28,30H,1-4H3/t28-,30?/m0/s1
InChIKeyAHXKDIXQTRRQAM-MBCWZBCWSA-N
XLogP6.48
TPSA111.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The IUPAC name of methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate (CID 66854037) is methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate is COC(=O)C(OC1=C(C(=O)c2ccc(C(C)C)cc2)[C@H](c2ccc(C(F)(F)F)nc2)N(c2ccc(C)nn2)C1=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
The InChIKey is AHXKDIXQTRRQAM-MBCWZBCWSA-N. The full InChI is InChI=1S/C34H29F3N4O5/c1-19(2)21-11-13-22(14-12-21)29(42)27-28(24-15-16-25(38-18-24)34(35,36)37)41(26-17-10-20(3)39-40-26)32(43)31(27)46-30(33(44)45-4)23-8-6-5-7-9-23/h5-19,28,30H,1-4H3/t28-,30?/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate has a molecular weight of 630.62 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-(6-methylpyridazin-3-yl)-5-oxo-3-(4-propan-2-ylbenzoyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 66854037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).