ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate

C19H16F2N2O2 — CID 59988469

IUPACethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)cc(F)c2)c(-c2ccncc2)cn1C
InChIInChI=1S/C19H16F2N2O2/c1-3-25-19(24)18-17(13-8-14(20)10-15(21)9-13)16(11-23(18)2)12-4-6-22-7-5-12/h4-11H,3H2,1-2H3
InChIKeyXQXGZNYGUWRUOK-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.21
Rot. Bonds4

About ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate

ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988469) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988469
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Nameethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)cc(F)c2)c(-c2ccncc2)cn1C
InChIInChI=1S/C19H16F2N2O2/c1-3-25-19(24)18-17(13-8-14(20)10-15(21)9-13)16(11-23(18)2)12-4-6-22-7-5-12/h4-11H,3H2,1-2H3
InChIKeyXQXGZNYGUWRUOK-UHFFFAOYSA-N
XLogP4.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988469) is ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2cc(F)cc(F)c2)c(-c2ccncc2)cn1C.
What is the InChIKey of ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is XQXGZNYGUWRUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-3-25-19(24)18-17(13-8-14(20)10-15(21)9-13)16(11-23(18)2)12-4-6-22-7-5-12/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate?
ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 342.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).