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

C25H23FN4O5 — CID 644960

IUPACmethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H23FN4O5/c1-34-25(33)21-15-20-19(8-9-29(20)18-6-4-17(26)5-7-18)30(21)16-23(31)27-10-12-28(13-11-27)24(32)22-3-2-14-35-22/h2-9,14-15H,10-13,16H2,1H3
InChIKeyYLYSSZBEAAYGEV-UHFFFAOYSA-N
MW478.48 g/mol
LogP2.94
Rot. Bonds5

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

methyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 644960) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID644960
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Namemethyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H23FN4O5/c1-34-25(33)21-15-20-19(8-9-29(20)18-6-4-17(26)5-7-18)30(21)16-23(31)27-10-12-28(13-11-27)24(32)22-3-2-14-35-22/h2-9,14-15H,10-13,16H2,1H3
InChIKeyYLYSSZBEAAYGEV-UHFFFAOYSA-N
XLogP2.94
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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 ethyl ester
CID 647216
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 methyl 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 methyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 644960) is methyl 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 methyl 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 methyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is YLYSSZBEAAYGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-34-25(33)21-15-20-19(8-9-29(20)18-6-4-17(26)5-7-18)30(21)16-23(31)27-10-12-28(13-11-27)24(32)22-3-2-14-35-22/h2-9,14-15H,10-13,16H2,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 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 478.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 644960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).