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

C23H27F2N3O4 — CID 167114047

IUPACN-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
SMILESCCC1CCCN(C)CC1n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(O)c1C=O
InChIInChI=1S/C23H27F2N3O4/c1-3-14-5-4-8-27(2)12-19(14)28-11-17(21(30)22(31)20(28)13-29)23(32)26-10-15-6-7-16(24)9-18(15)25/h6-7,9,11,13-14,19,31H,3-5,8,10,12H2,1-2H3,(H,26,32)
InChIKeyWWPLXLFFQVVXRY-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.87
Rot. Bonds6

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

N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide (PubChem CID 167114047) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
PubChem CID167114047
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
SMILESCCC1CCCN(C)CC1n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(O)c1C=O
InChIInChI=1S/C23H27F2N3O4/c1-3-14-5-4-8-27(2)12-19(14)28-11-17(21(30)22(31)20(28)13-29)23(32)26-10-15-6-7-16(24)9-18(15)25/h6-7,9,11,13-14,19,31H,3-5,8,10,12H2,1-2H3,(H,26,32)
InChIKeyWWPLXLFFQVVXRY-UHFFFAOYSA-N
XLogP2.87
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.87
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
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-(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
CID 155699785
CID 155699785
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]-6-hydroxy-10-methyl-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methanol
CID 163235218
2-[(1S,2S)-2-[(2-acetamidoethylamino)methyl]cyclohexyl]-N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 130181520
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
(10S,12R)-N-[(2,4-difluorophenyl)methyl]-12-ethyl-4-hydroxy-2,5,11-trioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 118306414
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

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide (CID 167114047) is N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide is CCC1CCCN(C)CC1n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(O)c1C=O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
The InChIKey is WWPLXLFFQVVXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-3-14-5-4-8-27(2)12-19(14)28-11-17(21(30)22(31)20(28)13-29)23(32)26-10-15-6-7-16(24)9-18(15)25/h6-7,9,11,13-14,19,31H,3-5,8,10,12H2,1-2H3,(H,26,32).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 2.87, 6 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-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 167114047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).