ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C22H25FN4O3 — CID 647098

IUPACethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3/c1-3-30-22(29)20-14-19-18(8-9-24(19)2)27(20)15-21(28)26-12-10-25(11-13-26)17-6-4-16(23)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyZGFXLHDKBFEILT-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 647098) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID647098
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nameethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H25FN4O3/c1-3-30-22(29)20-14-19-18(8-9-24(19)2)27(20)15-21(28)26-12-10-25(11-13-26)17-6-4-16(23)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeyZGFXLHDKBFEILT-UHFFFAOYSA-N
XLogP2.64
TPSA59.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 647098) is ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ZGFXLHDKBFEILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-3-30-22(29)20-14-19-18(8-9-24(19)2)27(20)15-21(28)26-12-10-25(11-13-26)17-6-4-16(23)5-7-17/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 647098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).