ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate

C26H29BrFN3O2 — CID 10791910

IUPACethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CN2CCN(C)CC2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C26H29BrFN3O2/c1-4-33-26(32)24-18(2)31(22-11-7-20(27)8-12-22)23(17-30-15-13-29(3)14-16-30)25(24)19-5-9-21(28)10-6-19/h5-12H,4,13-17H2,1-3H3
InChIKeyCEHSBMVKADUSQG-UHFFFAOYSA-N
MW514.44 g/mol
LogP5.28
Rot. Bonds6

About ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate

ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate (PubChem CID 10791910) has the molecular formula C26H29BrFN3O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate
PubChem CID10791910
Molecular FormulaC26H29BrFN3O2
Molecular Weight514.44 g/mol
Exact Mass513.14
IUPAC Nameethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(CN2CCN(C)CC2)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C26H29BrFN3O2/c1-4-33-26(32)24-18(2)31(22-11-7-20(27)8-12-22)23(17-30-15-13-29(3)14-16-30)25(24)19-5-9-21(28)10-6-19/h5-12H,4,13-17H2,1-3H3
InChIKeyCEHSBMVKADUSQG-UHFFFAOYSA-N
XLogP5.28
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate (CID 10791910) is ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(CN2CCN(C)CC2)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate?
The InChIKey is CEHSBMVKADUSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrFN3O2/c1-4-33-26(32)24-18(2)31(22-11-7-20(27)8-12-22)23(17-30-15-13-29(3)14-16-30)25(24)19-5-9-21(28)10-6-19/h5-12H,4,13-17H2,1-3H3.
What are the key properties of ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate?
ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate has a molecular weight of 514.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-4-(4-fluorophenyl)-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 10791910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).