methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate

C21H19FN2O4 — CID 59988433

IUPACmethyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCOC(C)=O
InChIInChI=1S/C21H19FN2O4/c1-14(25)28-12-11-24-13-18(15-7-9-23-10-8-15)19(20(24)21(26)27-2)16-3-5-17(22)6-4-16/h3-10,13H,11-12H2,1-2H3
InChIKeyGIUFTUZEDSTHOQ-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.71
Rot. Bonds6

About methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate

methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988433) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988433
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Namemethyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCOC(C)=O
InChIInChI=1S/C21H19FN2O4/c1-14(25)28-12-11-24-13-18(15-7-9-23-10-8-15)19(20(24)21(26)27-2)16-3-5-17(22)6-4-16/h3-10,13H,11-12H2,1-2H3
InChIKeyGIUFTUZEDSTHOQ-UHFFFAOYSA-N
XLogP3.71
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
3-(4-Fluorophenyl)-1-methyl-5-(4-methyl-1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 10386733
Methyl 5-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419766
Methyl 3-(4-fluorophenyl)-1-methyl-5-(4-propylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419771
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Methyl 5-[2-(dimethylamino)ethylamino]-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419787
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988433) is methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)cn1CCOC(C)=O.
What is the InChIKey of methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is GIUFTUZEDSTHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14(25)28-12-11-24-13-18(15-7-9-23-10-8-15)19(20(24)21(26)27-2)16-3-5-17(22)6-4-16/h3-10,13H,11-12H2,1-2H3.
What are the key properties of methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-acetyloxyethyl)-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).