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

C26H25FN4O5 — CID 647216

IUPACethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H25FN4O5/c1-2-35-26(34)22-16-21-20(9-10-30(21)19-7-5-18(27)6-8-19)31(22)17-24(32)28-11-13-29(14-12-28)25(33)23-4-3-15-36-23/h3-10,15-16H,2,11-14,17H2,1H3
InChIKeyNTAQODSFIWFDRP-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.33
Rot. Bonds6

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

ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 647216) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID647216
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C26H25FN4O5/c1-2-35-26(34)22-16-21-20(9-10-30(21)19-7-5-18(27)6-8-19)31(22)17-24(32)28-11-13-29(14-12-28)25(33)23-4-3-15-36-23/h3-10,15-16H,2,11-14,17H2,1H3
InChIKeyNTAQODSFIWFDRP-UHFFFAOYSA-N
XLogP3.33
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

Nmdpef
CID 46861897
4-(4-Fluoro-phenyl)-1-{2-[4-(furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 644960
1-Methyl-4-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid ethyl ester
CID 648117
Methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449830
1-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 647098
4-{2-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-4H-furo[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 655869
1-(4-Acetoxy-benzyl)-4-(4-fluoro-phenyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 1449879
4-(4-Fluoro-phenyl)-1-(4-methoxy-benzyl)-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid methyl ester
CID 3231585
Ethyl 4-[2-(diethylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 3231587
4-(4-Fluoro-phenyl)-1-{2-[4-(furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethyl}-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 3231927
Methyl 1-(4-fluorophenyl)-4-(2-oxo-2-piperidin-1-ylethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1383761
Methyl 1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449717

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 647216) is ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is NTAQODSFIWFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-2-35-26(34)22-16-21-20(9-10-30(21)19-7-5-18(27)6-8-19)31(22)17-24(32)28-11-13-29(14-12-28)25(33)23-4-3-15-36-23/h3-10,15-16H,2,11-14,17H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 647216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).