5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile

C16H12F2N6O — CID 136997380

IUPAC5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile
SMILES[H]/N=C/C(/C=N/[H])=C(N)c1c(Nc2c(F)cccc2F)c(C#N)c[nH]c1=O
InChIInChI=1S/C16H12F2N6O/c17-10-2-1-3-11(18)15(10)24-14-9(6-21)7-23-16(25)12(14)13(22)8(4-19)5-20/h1-5,7,19-20H,22H2,(H2,23,24,25)/b19-4+,20-5+
InChIKeyXJNDFKADKUUBQV-SMSSLPFESA-N
MW342.31 g/mol
LogP2.24
Rot. Bonds5

About 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile

5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 136997380) has the molecular formula C16H12F2N6O and a molecular weight of 342.31 g/mol. Its IUPAC name is 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID136997380
Molecular FormulaC16H12F2N6O
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC Name5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile
SMILES[H]/N=C/C(/C=N/[H])=C(N)c1c(Nc2c(F)cccc2F)c(C#N)c[nH]c1=O
InChIInChI=1S/C16H12F2N6O/c17-10-2-1-3-11(18)15(10)24-14-9(6-21)7-23-16(25)12(14)13(22)8(4-19)5-20/h1-5,7,19-20H,22H2,(H2,23,24,25)/b19-4+,20-5+
InChIKeyXJNDFKADKUUBQV-SMSSLPFESA-N
XLogP2.24
TPSA142.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile (CID 136997380) is 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile is [H]/N=C/C(/C=N/[H])=C(N)c1c(Nc2c(F)cccc2F)c(C#N)c[nH]c1=O.
What is the InChIKey of 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is XJNDFKADKUUBQV-SMSSLPFESA-N. The full InChI is InChI=1S/C16H12F2N6O/c17-10-2-1-3-11(18)15(10)24-14-9(6-21)7-23-16(25)12(14)13(22)8(4-19)5-20/h1-5,7,19-20H,22H2,(H2,23,24,25)/b19-4+,20-5+.
What are the key properties of 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile?
5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 342.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-imino-2-methanimidoylprop-1-enyl)-4-(2,6-difluoroanilino)-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 136997380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).