methyl (2R)-2-[[(2R)-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 66854915

IUPACmethyl (2R)-2-[[(2R)-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@H](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-/m1/s1
InChIKeyAHXKDIXQTRRQAM-PQHLKRTFSA-N
MW630.62 g/mol
LogP6.48
Rot. Bonds9

About methyl (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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 66854915) has the molecular formula C34H29F3N4O5 and a molecular weight of 630.62 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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 CID66854915
Molecular FormulaC34H29F3N4O5
Molecular Weight630.62 g/mol
Exact Mass630.21
IUPAC Namemethyl (2R)-2-[[(2R)-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@H](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-/m1/s1
InChIKeyAHXKDIXQTRRQAM-PQHLKRTFSA-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 (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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 66854915) is methyl (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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@H](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 (2R)-2-[[(2R)-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-PQHLKRTFSA-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-/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-[6-(trifluoromethyl)-3-pyridinyl]-2H-pyrrol-4-yl]oxy]-2-phenylacetate?
methyl (2R)-2-[[(2R)-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 (2R)-2-[[(2R)-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 66854915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).