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

C27H27FN4O5 — CID 3231927

IUPACpropan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C27H27FN4O5/c1-18(2)37-27(35)23-16-22-21(9-10-31(22)20-7-5-19(28)6-8-20)32(23)17-25(33)29-11-13-30(14-12-29)26(34)24-4-3-15-36-24/h3-10,15-16,18H,11-14,17H2,1-2H3
InChIKeyCPIDYEKKPPSSIE-UHFFFAOYSA-N
MW506.53 g/mol
LogP3.71
Rot. Bonds6

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

propan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231927) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is propan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231927
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Namepropan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C27H27FN4O5/c1-18(2)37-27(35)23-16-22-21(9-10-31(22)20-7-5-19(28)6-8-20)32(23)17-25(33)29-11-13-30(14-12-29)26(34)24-4-3-15-36-24/h3-10,15-16,18H,11-14,17H2,1-2H3
InChIKeyCPIDYEKKPPSSIE-UHFFFAOYSA-N
XLogP3.71
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231927) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of propan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is CPIDYEKKPPSSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-18(2)37-27(35)23-16-22-21(9-10-31(22)20-7-5-19(28)6-8-20)32(23)17-25(33)29-11-13-30(14-12-29)26(34)24-4-3-15-36-24/h3-10,15-16,18H,11-14,17H2,1-2H3.
What are the key properties of propan-2-yl 1-(4-fluorophenyl)-4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
propan-2-yl 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 506.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 3231927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).