methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate

C15H12F3N3O4 — CID 66984966

IUPACmethyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(N)=O)n(NC(=O)C(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C15H12F3N3O4/c1-25-13(23)8-6-11(12(19)22)21(7-8)20-14(24)15(17,18)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,19,22)(H,20,24)
InChIKeyJEINTEIEVICVMK-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.37
Rot. Bonds5

About methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate

methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate (PubChem CID 66984966) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate
PubChem CID66984966
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Namemethyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(C(N)=O)n(NC(=O)C(F)(F)c2ccc(F)cc2)c1
InChIInChI=1S/C15H12F3N3O4/c1-25-13(23)8-6-11(12(19)22)21(7-8)20-14(24)15(17,18)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,19,22)(H,20,24)
InChIKeyJEINTEIEVICVMK-UHFFFAOYSA-N
XLogP1.37
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate (CID 66984966) is methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate is COC(=O)c1cc(C(N)=O)n(NC(=O)C(F)(F)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate?
The InChIKey is JEINTEIEVICVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-25-13(23)8-6-11(12(19)22)21(7-8)20-14(24)15(17,18)9-2-4-10(16)5-3-9/h2-7H,1H3,(H2,19,22)(H,20,24).
What are the key properties of methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate?
methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-carbamoyl-1-[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]pyrrole-3-carboxylate is sourced from PubChem (CID 66984966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).