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

C21H22F3N3O4 — CID 155155261

IUPACN-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
SMILESCN1CC(F)CCC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)C1
InChIInChI=1S/C21H22F3N3O4/c1-26-8-14(23)4-5-15(9-26)27-10-16(19(29)20(30)18(27)11-28)21(31)25-7-12-2-3-13(22)6-17(12)24/h2-3,6,10-11,14-15,30H,4-5,7-9H2,1H3,(H,25,31)
InChIKeyMCZOSEUZABDACT-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.18
Rot. Bonds5

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

N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide (PubChem CID 155155261) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
PubChem CID155155261
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
SMILESCN1CC(F)CCC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)C1
InChIInChI=1S/C21H22F3N3O4/c1-26-8-14(23)4-5-15(9-26)27-10-16(19(29)20(30)18(27)11-28)21(31)25-7-12-2-3-13(22)6-17(12)24/h2-3,6,10-11,14-15,30H,4-5,7-9H2,1H3,(H,25,31)
InChIKeyMCZOSEUZABDACT-UHFFFAOYSA-N
XLogP2.18
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.18
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]-6-formyl-5-hydroxy-1-(1-methylazepan-3-yl)-4-oxopyridine-3-carboxamide
CID 155699908
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-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide
CID 137256522
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-hydroxy-12-methylsulfonyl-5,8-dioxo-2,9,12-triazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145760
(1S,3R)-N-[(2,4-difluorophenyl)methyl]-5-formyl-6-hydroxy-1,3-dimethyl-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 137205701
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
N-[(2,4-difluorophenyl)methyl]-1-[[4-ethoxy-1-[ethyl(methyl)amino]cyclohexyl]methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 139374805
N-[(2,4-difluorophenyl)methyl]-13-[(2E)-3-fluoro-2-hydroxyiminopropyl]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 169236965
N-[(2,4-difluorophenyl)methyl]-5'-hydroxy-1'-(2-methoxyethyl)-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-7'-carboxamide
CID 122660412

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide (CID 155155261) is N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide is CN1CC(F)CCC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
The InChIKey is MCZOSEUZABDACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-26-8-14(23)4-5-15(9-26)27-10-16(19(29)20(30)18(27)11-28)21(31)25-7-12-2-3-13(22)6-17(12)24/h2-3,6,10-11,14-15,30H,4-5,7-9H2,1H3,(H,25,31).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide has a molecular weight of 437.42 g/mol, XLogP of 2.18, 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]-1-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 155155261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).