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

C21H19FN2O4 — CID 59988401

IUPACmethyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)CCn1cc(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C21H19FN2O4/c1-27-18(25)9-12-24-13-17(14-7-10-23-11-8-14)19(20(24)21(26)28-2)15-3-5-16(22)6-4-15/h3-8,10-11,13H,9,12H2,1-2H3
InChIKeyZCKYYWDCQBUXSO-UHFFFAOYSA-N
MW382.39 g/mol
LogP3.71
Rot. Bonds6

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

methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988401) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988401
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Namemethyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)CCn1cc(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC
InChIInChI=1S/C21H19FN2O4/c1-27-18(25)9-12-24-13-17(14-7-10-23-11-8-14)19(20(24)21(26)28-2)15-3-5-16(22)6-4-15/h3-8,10-11,13H,9,12H2,1-2H3
InChIKeyZCKYYWDCQBUXSO-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988401) is methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)CCn1cc(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is ZCKYYWDCQBUXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-27-18(25)9-12-24-13-17(14-7-10-23-11-8-14)19(20(24)21(26)28-2)15-3-5-16(22)6-4-15/h3-8,10-11,13H,9,12H2,1-2H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-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 3-(4-fluorophenyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).