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

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 Name: 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
• Molecular Formula: C34H29F3N4O5
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.21
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: AHXKDIXQTRRQAM-MBCWZBCWSA-N
• XLogP: 6.48
• TPSA: 111.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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).