4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C17H11FN4O4 — CID 78809058

IUPAC4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H11FN4O4/c1-10-15(12(9-19)17(26-10)21-6-2-3-7-21)16(23)20-14-8-11(22(24)25)4-5-13(14)18/h2-8H,1H3,(H,20,23)
InChIKeyTXJTXCKQIXVYDS-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.55
Rot. Bonds4

About 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 78809058) has the molecular formula C17H11FN4O4 and a molecular weight of 354.30 g/mol. Its IUPAC name is 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID78809058
Molecular FormulaC17H11FN4O4
Molecular Weight354.30 g/mol
Exact Mass354.08
IUPAC Name4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H11FN4O4/c1-10-15(12(9-19)17(26-10)21-6-2-3-7-21)16(23)20-14-8-11(22(24)25)4-5-13(14)18/h2-8H,1H3,(H,20,23)
InChIKeyTXJTXCKQIXVYDS-UHFFFAOYSA-N
XLogP3.55
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 86906820
4-cyano-2-methyl-N-[4-(methylcarbamoylamino)phenyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 86918012
2-fluoro-N-(2-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 80710679
N-(2-fluoro-5-nitrophenyl)-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 134024539
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
4-cyano-N-(3-cyclopentyloxyphenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 38406531
N-(2-fluoro-5-nitrophenyl)-2-methylpyrazole-3-carboxamide
CID 157051605
2-amino-N-(2-fluoro-5-nitrophenyl)-5-methylbenzamide
CID 62510366
6-fluoro-N-(2-fluoro-5-nitrophenyl)pyridine-2-carboxamide
CID 115496793
4-cyano-2-methyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-5-pyrrol-1-ylfuran-3-carboxamide
CID 32914668
4-bromo-2,5-dimethyl-N-(2-methyl-5-nitrophenyl)furan-3-carboxamide
CID 55606742
4-cyano-2-methyl-5-pyrrol-1-yl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]furan-3-carboxamide
CID 31871947

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 78809058) is 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is TXJTXCKQIXVYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O4/c1-10-15(12(9-19)17(26-10)21-6-2-3-7-21)16(23)20-14-8-11(22(24)25)4-5-13(14)18/h2-8H,1H3,(H,20,23).
What are the key properties of 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 354.30 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(2-fluoro-5-nitrophenyl)-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 78809058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).