1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine

C17H20FN3O — CID 137291306

IUPAC1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESC/N=C1\NC(C#Cc2ccc(CN(C)C)o2)=C\C1=C\C(C)F
InChIInChI=1S/C17H20FN3O/c1-12(18)9-13-10-14(20-17(13)19-2)5-6-15-7-8-16(22-15)11-21(3)4/h7-10,12H,11H2,1-4H3,(H,19,20)/b13-9-
InChIKeyZSQASNKFLYJMQS-LCYFTJDESA-N
MW301.37 g/mol
LogP2.49
Rot. Bonds3

About 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine

1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine (PubChem CID 137291306) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine
PubChem CID137291306
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESC/N=C1\NC(C#Cc2ccc(CN(C)C)o2)=C\C1=C\C(C)F
InChIInChI=1S/C17H20FN3O/c1-12(18)9-13-10-14(20-17(13)19-2)5-6-15-7-8-16(22-15)11-21(3)4/h7-10,12H,11H2,1-4H3,(H,19,20)/b13-9-
InChIKeyZSQASNKFLYJMQS-LCYFTJDESA-N
XLogP2.49
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine (CID 137291306) is 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine is C/N=C1\NC(C#Cc2ccc(CN(C)C)o2)=C\C1=C\C(C)F.
What is the InChIKey of 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is ZSQASNKFLYJMQS-LCYFTJDESA-N. The full InChI is InChI=1S/C17H20FN3O/c1-12(18)9-13-10-14(20-17(13)19-2)5-6-15-7-8-16(22-15)11-21(3)4/h7-10,12H,11H2,1-4H3,(H,19,20)/b13-9-.
What are the key properties of 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine?
1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 301.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(4Z)-4-(2-fluoropropylidene)-5-methylimino-1H-pyrrol-2-yl]ethynyl]furan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 137291306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).