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

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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).