4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C18H13F2N3O2S — CID 8776860

IUPAC4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H13F2N3O2S/c1-11-15(14(10-21)17(25-11)23-8-2-3-9-23)16(24)22-12-4-6-13(7-5-12)26-18(19)20/h2-9,18H,1H3,(H,22,24)
InChIKeyBEPGHZWNILZDLA-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.82
Rot. Bonds5

About 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 8776860) has the molecular formula C18H13F2N3O2S and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID8776860
Molecular FormulaC18H13F2N3O2S
Molecular Weight373.38 g/mol
Exact Mass373.07
IUPAC Name4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H13F2N3O2S/c1-11-15(14(10-21)17(25-11)23-8-2-3-9-23)16(24)22-12-4-6-13(7-5-12)26-18(19)20/h2-9,18H,1H3,(H,22,24)
InChIKeyBEPGHZWNILZDLA-UHFFFAOYSA-N
XLogP4.82
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 8776860) is 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is BEPGHZWNILZDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O2S/c1-11-15(14(10-21)17(25-11)23-8-2-3-9-23)16(24)22-12-4-6-13(7-5-12)26-18(19)20/h2-9,18H,1H3,(H,22,24).
What are the key properties of 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 8776860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).