4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid

C21H19FN2O2 — CID 70950250

IUPAC4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C#N)C(c2ccc(-c3ccc(F)cc3)cc2)C(C(=O)O)N1C
InChIInChI=1S/C21H19FN2O2/c1-3-18-17(12-23)19(20(21(25)26)24(18)2)15-6-4-13(5-7-15)14-8-10-16(22)11-9-14/h4-11,19-20H,3H2,1-2H3,(H,25,26)
InChIKeyILVMEDVDMFEAGL-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.16
Rot. Bonds4

About 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid

4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (PubChem CID 70950250) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
PubChem CID70950250
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid
SMILESCCC1=C(C#N)C(c2ccc(-c3ccc(F)cc3)cc2)C(C(=O)O)N1C
InChIInChI=1S/C21H19FN2O2/c1-3-18-17(12-23)19(20(21(25)26)24(18)2)15-6-4-13(5-7-15)14-8-10-16(22)11-9-14/h4-11,19-20H,3H2,1-2H3,(H,25,26)
InChIKeyILVMEDVDMFEAGL-UHFFFAOYSA-N
XLogP4.16
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-[(S)-3-{4-[3-(4-Cyano-phenyl)-propyl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-cyclobutyl-propionic acid
CID 20672370
US10301286, Example 21
CID 138659905
(2R,3S,4R)-4-cyano-3-[4-(2-fluorophenyl)phenyl]azetidine-2-carboxylic acid
CID 176457285
(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 9828882
(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 9850419
(2R)-2-[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 9937296
(2R)-2-[(3S,4S)-3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672344
(2R)-2-[(2S,3S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672372
2-[3-[[4-[3-(4-Cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 21180629
2-[3-[[4-[3-(2-Cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 21180832
2-[Carboxy-[2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 22143906
2-[[1-Carboxy-2-[4-(4-fluorophenyl)phenyl]ethyl]amino]-4-methylpentanoic acid
CID 22144009

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid (CID 70950250) is 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is CCC1=C(C#N)C(c2ccc(-c3ccc(F)cc3)cc2)C(C(=O)O)N1C.
What is the InChIKey of 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
The InChIKey is ILVMEDVDMFEAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-3-18-17(12-23)19(20(21(25)26)24(18)2)15-6-4-13(5-7-15)14-8-10-16(22)11-9-14/h4-11,19-20H,3H2,1-2H3,(H,25,26).
What are the key properties of 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid?
4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-ethyl-3-[4-(4-fluorophenyl)phenyl]-1-methyl-2,3-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 70950250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).