4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane

C21H18F2N2O2 — CID 143040445

IUPAC4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
SMILESCC.Cn1cc(C#N)c(-c2ccc(-c3cc(F)ccc3F)cc2)c1C(=O)O
InChIInChI=1S/C19H12F2N2O2.C2H6/c1-23-10-13(9-22)17(18(23)19(24)25)12-4-2-11(3-5-12)15-8-14(20)6-7-16(15)21;1-2/h2-8,10H,1H3,(H,24,25);1-2H3
InChIKeyCVDCSNRNMCZLCK-UHFFFAOYSA-N
MW368.38 g/mol
LogP5.23
Rot. Bonds3

About 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane

4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane (PubChem CID 143040445) has the molecular formula C21H18F2N2O2 and a molecular weight of 368.38 g/mol. Its IUPAC name is 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
PubChem CID143040445
Molecular FormulaC21H18F2N2O2
Molecular Weight368.38 g/mol
Exact Mass368.13
IUPAC Name4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
SMILESCC.Cn1cc(C#N)c(-c2ccc(-c3cc(F)ccc3F)cc2)c1C(=O)O
InChIInChI=1S/C19H12F2N2O2.C2H6/c1-23-10-13(9-22)17(18(23)19(24)25)12-4-2-11(3-5-12)15-8-14(20)6-7-16(15)21;1-2/h2-8,10H,1H3,(H,24,25);1-2H3
InChIKeyCVDCSNRNMCZLCK-UHFFFAOYSA-N
XLogP5.23
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.38
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid;ethane
CID 143040667
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 143040597
4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334414
4-cyano-3-[4-(5-cyano-2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 143040599
4-cyano-1-methyl-3-(4-pyridin-3-ylphenyl)pyrrole-2-carboxylic acid
CID 143040606
4-cyano-1-methyl-3-(4-thiophen-2-ylphenyl)pyrrole-2-carboxylic acid;methanethiol
CID 143040555
4-cyano-3-[4-[2-(methanesulfonamido)ethyl]phenyl]-1-methylpyrrole-2-carboxylic acid;ethane
CID 143040290
ethyl 4-cyano-3-[4-(3-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylate
CID 69055679
3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 70334800
1-[4-cyano-5-(2,5-difluorophenyl)-2-pyridinyl]pyrazole-4-carboxylic acid
CID 86300156
4-cyano-1-methyl-3-[4-[(2Z,4Z)-5-methylsulfanylhepta-2,4-dien-4-yl]phenyl]pyrrole-2-carboxylic acid
CID 143040389
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704

Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
The IUPAC name of 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane (CID 143040445) is 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane is CC.Cn1cc(C#N)c(-c2ccc(-c3cc(F)ccc3F)cc2)c1C(=O)O.
What is the InChIKey of 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
The InChIKey is CVDCSNRNMCZLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O2.C2H6/c1-23-10-13(9-22)17(18(23)19(24)25)12-4-2-11(3-5-12)15-8-14(20)6-7-16(15)21;1-2/h2-8,10H,1H3,(H,24,25);1-2H3.
What are the key properties of 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane?
4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane has a molecular weight of 368.38 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-(2,5-difluorophenyl)phenyl]-1-methylpyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 143040445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).