methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C20H19FN4O4 — CID 55857659

IUPACmethyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C20H19FN4O4/c1-11-18(20(28)29-3)15(24-19(11)12(2)26)9-17(27)23-13-4-5-16(14(21)8-13)25-7-6-22-10-25/h4-8,10,24H,9H2,1-3H3,(H,23,27)
InChIKeyBWGAUFIIMRTFRY-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.82
Rot. Bonds6

About methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55857659) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55857659
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Namemethyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C20H19FN4O4/c1-11-18(20(28)29-3)15(24-19(11)12(2)26)9-17(27)23-13-4-5-16(14(21)8-13)25-7-6-22-10-25/h4-8,10,24H,9H2,1-3H3,(H,23,27)
InChIKeyBWGAUFIIMRTFRY-UHFFFAOYSA-N
XLogP2.82
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 55857659) is methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is BWGAUFIIMRTFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-11-18(20(28)29-3)15(24-19(11)12(2)26)9-17(27)23-13-4-5-16(14(21)8-13)25-7-6-22-10-25/h4-8,10,24H,9H2,1-3H3,(H,23,27).
What are the key properties of methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-(3-fluoro-4-imidazol-1-ylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55857659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).