1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide

C20H17FN4O5 — CID 34349994

IUPAC1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O5/c1-11-7-16(12(2)24(11)14-5-3-13(21)4-6-14)18(26)10-23-9-15(25(29)30)8-17(19(22)27)20(23)28/h3-9H,10H2,1-2H3,(H2,22,27)
InChIKeyFETAZDFFQSMPJS-UHFFFAOYSA-N
MW412.38 g/mol
LogP2.28
Rot. Bonds6

About 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide

1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide (PubChem CID 34349994) has the molecular formula C20H17FN4O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
PubChem CID34349994
Molecular FormulaC20H17FN4O5
Molecular Weight412.38 g/mol
Exact Mass412.12
IUPAC Name1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O5/c1-11-7-16(12(2)24(11)14-5-3-13(21)4-6-14)18(26)10-23-9-15(25(29)30)8-17(19(22)27)20(23)28/h3-9H,10H2,1-2H3,(H2,22,27)
InChIKeyFETAZDFFQSMPJS-UHFFFAOYSA-N
XLogP2.28
TPSA130.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

1-[2-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 25379996
methyl 1-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 60523168
1-[3-(4-fluorophenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038188
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 4638113
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
3-[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-nitroquinazolin-4-one
CID 5038051
1-[2-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 52644489
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2475965
1-(4-fluorophenyl)-5,6-dimethyl-2-oxopyridine-3-carboxamide
CID 153406253

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide (CID 34349994) is 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide is Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
The InChIKey is FETAZDFFQSMPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5/c1-11-7-16(12(2)24(11)14-5-3-13(21)4-6-14)18(26)10-23-9-15(25(29)30)8-17(19(22)27)20(23)28/h3-9H,10H2,1-2H3,(H2,22,27).
What are the key properties of 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide?
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide has a molecular weight of 412.38 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 34349994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).