4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide

C15H14FN3O2 — CID 111911928

IUPAC4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2/c1-19-9-10(7-17)6-13(19)15(21)18-8-14(20)11-2-4-12(16)5-3-11/h2-6,9,14,20H,8H2,1H3,(H,18,21)
InChIKeyOHPGKKZMFLHGGO-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.50
Rot. Bonds4

About 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide

4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 111911928) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
PubChem CID111911928
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Name4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NCC(O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2/c1-19-9-10(7-17)6-13(19)15(21)18-8-14(20)11-2-4-12(16)5-3-11/h2-6,9,14,20H,8H2,1H3,(H,18,21)
InChIKeyOHPGKKZMFLHGGO-UHFFFAOYSA-N
XLogP1.50
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 97226208
4-cyano-N-(3-ethyl-2-hydroxypentyl)-1-methylpyrrole-2-carboxamide
CID 111911987
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 111565394
2,4-difluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]benzamide
CID 110888862
N-(2-hydroxy-2-phenylethyl)-1-methylpyrrole-2-carboxamide
CID 43391337
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
3-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-methylbenzamide
CID 110888781
4-cyano-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]benzamide
CID 90582148
3-cyano-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]benzamide
CID 51941970
4-cyano-N-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38536284
5-fluoro-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methoxybenzamide
CID 110888727
4-cyano-N-(2-hydroxy-2,3-dimethylpentyl)-1-methylpyrrole-2-carboxamide
CID 111912014

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide (CID 111911928) is 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)NCC(O)c1ccc(F)cc1.
What is the InChIKey of 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OHPGKKZMFLHGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-19-9-10(7-17)6-13(19)15(21)18-8-14(20)11-2-4-12(16)5-3-11/h2-6,9,14,20H,8H2,1H3,(H,18,21).
What are the key properties of 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide?
4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 111911928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).