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

C21H21F2N3O4 — CID 137256522

IUPACN-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide
SMILESCN1CC2CC1(Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C=O)C2
InChIInChI=1S/C21H21F2N3O4/c1-25-8-12-5-21(25,6-12)11-26-9-15(18(28)19(29)17(26)10-27)20(30)24-7-13-2-3-14(22)4-16(13)23/h2-4,9-10,12,29H,5-8,11H2,1H3,(H,24,30)
InChIKeyBHBRBQKNDYJOOU-UHFFFAOYSA-N
MW417.41 g/mol
LogP1.67
Rot. Bonds6

About 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

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 (PubChem CID 137256522) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide
PubChem CID137256522
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide
SMILESCN1CC2CC1(Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C=O)C2
InChIInChI=1S/C21H21F2N3O4/c1-25-8-12-5-21(25,6-12)11-26-9-15(18(28)19(29)17(26)10-27)20(30)24-7-13-2-3-14(22)4-16(13)23/h2-4,9-10,12,29H,5-8,11H2,1H3,(H,24,30)
InChIKeyBHBRBQKNDYJOOU-UHFFFAOYSA-N
XLogP1.67
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.67
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-[[4-ethoxy-1-[ethyl(methyl)amino]cyclohexyl]methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 139374805
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-(6-fluoro-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 155155261
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-(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]-9-hydroxy-2-methyl-1,8-dioxospiro[4H-pyrido[1,2-a]pyrazine-3,1'-cyclobutane]-7-carboxamide
CID 90245191
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.3.1.01,10.03,8]hexadeca-4,7-diene-5-carboxamide
CID 90479935
N-[(2,4-difluorophenyl)methyl]-1-(4-ethyl-1-methylazepan-3-yl)-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
CID 167114047
(1R,12R)-N-[(2,4-difluorophenyl)methyl]-7-hydroxy-6,9-dioxo-3,10-diazatetracyclo[10.2.1.01,10.03,8]pentadeca-4,7-diene-5-carboxamide
CID 90479973
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90322999
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC2CC1(Cn1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c1C=O)C2.
What is the InChIKey of 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?
The InChIKey is BHBRBQKNDYJOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-25-8-12-5-21(25,6-12)11-26-9-15(18(28)19(29)17(26)10-27)20(30)24-7-13-2-3-14(22)4-16(13)23/h2-4,9-10,12,29H,5-8,11H2,1H3,(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 417.41 g/mol, XLogP of 1.67, 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]-6-formyl-5-hydroxy-1-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 137256522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).