N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide

C21H19F2N3O2S — CID 134011027

About N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 134011027) has the molecular formula C21H19F2N3O2S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
• PubChem CID: 134011027
• Molecular Formula: C21H19F2N3O2S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
• SMILES: Cc1c(C#N)c(NC(=O)CCSc2ccc(F)c(F)c2)n(Cc2ccco2)c1C
• InChI: InChI=1S/C21H19F2N3O2S/c1-13-14(2)26(12-15-4-3-8-28-15)21(17(13)11-24)25-20(27)7-9-29-16-5-6-18(22)19(23)10-16/h3-6,8,10H,7,9,12H2,1-2H3,(H,25,27)
• InChIKey: ZFQLPMXTQUFRQQ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 70.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide?

The IUPAC name of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide (CID 134011027) is N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide.

What is the SMILES notation for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide?

The canonical SMILES for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide is Cc1c(C#N)c(NC(=O)CCSc2ccc(F)c(F)c2)n(Cc2ccco2)c1C.

What is the InChIKey of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide?

The InChIKey is ZFQLPMXTQUFRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2S/c1-13-14(2)26(12-15-4-3-8-28-15)21(17(13)11-24)25-20(27)7-9-29-16-5-6-18(22)19(23)10-16/h3-6,8,10H,7,9,12H2,1-2H3,(H,25,27).

What are the key properties of N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide?

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 415.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 134011027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).