1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide

C26H19F2N5O3 — CID 127048957

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide
SMILESCn1ccnc1/C=C1/C(=O)Nc2ccc(NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21
InChIInChI=1S/C26H19F2N5O3/c1-32-10-8-29-23(32)13-19-18-12-16(5-7-22(18)31-25(19)35)30-24(34)17-3-2-9-33(26(17)36)14-15-4-6-20(27)21(28)11-15/h2-13H,14H2,1H3,(H,30,34)(H,31,35)/b19-13+
InChIKeyMHSONGVYKOPUOD-CPNJWEJPSA-N
MW487.47 g/mol
LogP3.65
Rot. Bonds5

About 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide (PubChem CID 127048957) has the molecular formula C26H19F2N5O3 and a molecular weight of 487.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide
PubChem CID127048957
Molecular FormulaC26H19F2N5O3
Molecular Weight487.47 g/mol
Exact Mass487.15
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide
SMILESCn1ccnc1/C=C1/C(=O)Nc2ccc(NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21
InChIInChI=1S/C26H19F2N5O3/c1-32-10-8-29-23(32)13-19-18-12-16(5-7-22(18)31-25(19)35)30-24(34)17-3-2-9-33(26(17)36)14-15-4-6-20(27)21(28)11-15/h2-13H,14H2,1H3,(H,30,34)(H,31,35)/b19-13+
InChIKeyMHSONGVYKOPUOD-CPNJWEJPSA-N
XLogP3.65
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-N-[(1R)-2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxo-1-phenylethyl]-2-oxopyridine-3-carboxamide
CID 171319008
1-[(3,4-difluorophenyl)methyl]-N-[4-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]-4-oxobutyl]-2-oxopyridine-3-carboxamide
CID 138628592
ethanol;1-methylimidazole-2-carbaldehyde;(3E)-3-[(1-methylimidazol-2-yl)methylidene]-6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1H-indol-2-one;6-[(E)-5-oxo-5-[2-oxo-1-[(3,4,5-trifluorophenyl)methyl]-3-pyridinyl]pent-1-enyl]-1,3-dihydroindol-2-one
CID 159240811
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 7598014
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]pyridine-3-carboxamide
CID 59362727
N-(3-fluoro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7422797
1-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-2-oxopyridine-3-carboxamide
CID 7598067
5-bromo-1-[(3,4-difluorophenyl)methyl]-N-[2-[[3-(1H-imidazol-5-ylmethylidene)-2-oxo-1H-indol-5-yl]amino]-2-oxoethyl]-6-methyl-2-oxopyridine-3-carboxamide
CID 138628591
N-(3-chloro-4-fluorophenyl)-1-[(3,5-dimethoxyphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599387
N-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598726
1-[(4-chlorophenyl)methyl]-N-(3-methylphenyl)-2-oxopyridine-3-carboxamide
CID 7598003
1-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)-2-oxopyridine-3-carboxamide
CID 7597691

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide (CID 127048957) is 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide is Cn1ccnc1/C=C1/C(=O)Nc2ccc(NC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc21.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide?
The InChIKey is MHSONGVYKOPUOD-CPNJWEJPSA-N. The full InChI is InChI=1S/C26H19F2N5O3/c1-32-10-8-29-23(32)13-19-18-12-16(5-7-22(18)31-25(19)35)30-24(34)17-3-2-9-33(26(17)36)14-15-4-6-20(27)21(28)11-15/h2-13H,14H2,1H3,(H,30,34)(H,31,35)/b19-13+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide has a molecular weight of 487.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(3E)-3-[(1-methylimidazol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 127048957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).