methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C18H19FN4O4 — CID 168562848

IUPACmethyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3ccnc3C)c(F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C18H19FN4O4/c1-11-20-5-6-23(11)15-4-3-12(9-14(15)19)21-16-13(18(26)27-2)10-22(7-8-24)17(16)25/h3-6,9,21,24H,7-8,10H2,1-2H3
InChIKeyXDRKRHTUTHEVKK-UHFFFAOYSA-N
MW374.37 g/mol
LogP0.99
Rot. Bonds6

About methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562848) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562848
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Namemethyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(-n3ccnc3C)c(F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C18H19FN4O4/c1-11-20-5-6-23(11)15-4-3-12(9-14(15)19)21-16-13(18(26)27-2)10-22(7-8-24)17(16)25/h3-6,9,21,24H,7-8,10H2,1-2H3
InChIKeyXDRKRHTUTHEVKK-UHFFFAOYSA-N
XLogP0.99
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168562848) is methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(-n3ccnc3C)c(F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is XDRKRHTUTHEVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-11-20-5-6-23(11)15-4-3-12(9-14(15)19)21-16-13(18(26)27-2)10-22(7-8-24)17(16)25/h3-6,9,21,24H,7-8,10H2,1-2H3.
What are the key properties of methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).