ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate

C22H22FN3O3 — CID 5005798

IUPACethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C22H22FN3O3/c1-3-29-22(28)19-11-20(17-6-8-18(23)9-7-17)26(15(19)2)14-21(27)25-13-16-5-4-10-24-12-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)
InChIKeySYIVTHRSSPVNFX-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.49
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate (PubChem CID 5005798) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate
PubChem CID5005798
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccnc2)c1C
InChIInChI=1S/C22H22FN3O3/c1-3-29-22(28)19-11-20(17-6-8-18(23)9-7-17)26(15(19)2)14-21(27)25-13-16-5-4-10-24-12-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)
InChIKeySYIVTHRSSPVNFX-UHFFFAOYSA-N
XLogP3.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate (CID 5005798) is ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NCc2cccnc2)c1C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?
The InChIKey is SYIVTHRSSPVNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-29-22(28)19-11-20(17-6-8-18(23)9-7-17)26(15(19)2)14-21(27)25-13-16-5-4-10-24-12-16/h4-12H,3,13-14H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-2-methyl-1-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 5005798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).