N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide

C21H23F2N3O4 — CID 155699908

IUPACN-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
SMILESCN1CCCCC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)C1
InChIInChI=1S/C21H23F2N3O4/c1-25-7-3-2-4-15(10-25)26-11-16(19(28)20(29)18(26)12-27)21(30)24-9-13-5-6-14(22)8-17(13)23/h5-6,8,11-12,15,29H,2-4,7,9-10H2,1H3,(H,24,30)
InChIKeyJSTPNXPYXVGOQS-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.23
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide (PubChem CID 155699908) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
PubChem CID155699908
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC NameN-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
SMILESCN1CCCCC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)C1
InChIInChI=1S/C21H23F2N3O4/c1-25-7-3-2-4-15(10-25)26-11-16(19(28)20(29)18(26)12-27)21(30)24-9-13-5-6-14(22)8-17(13)23/h5-6,8,11-12,15,29H,2-4,7,9-10H2,1H3,(H,24,30)
InChIKeyJSTPNXPYXVGOQS-UHFFFAOYSA-N
XLogP2.23
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 155155261
1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 155258908
N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 167114047
N-[(2,4-difluorophenyl)methyl]-1-(8,9-dimethyl-1,4-dioxa-9-azaspiro[4.6]undecan-11-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 170286907
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide
CID 137256522
N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 161196409
(10R)-N-[(2,4-difluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 130237708
N-[(2,4-difluorophenyl)methyl]-6-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145760
(1S)-6-hydroxy-5,8-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146101
CID 155699785
CID 155699785
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide (CID 155699908) is N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide is CN1CCCCC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide?
The InChIKey is JSTPNXPYXVGOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-25-7-3-2-4-15(10-25)26-11-16(19(28)20(29)18(26)12-27)21(30)24-9-13-5-6-14(22)8-17(13)23/h5-6,8,11-12,15,29H,2-4,7,9-10H2,1H3,(H,24,30).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 155699908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).