6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one

C18H14F2N4O4 — CID 67777724

IUPAC6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one
SMILESCC1(c2nc(-c3ccc(F)cc3F)c(-c3ccc([N+](=O)[O-])c(=O)[nH]3)[nH]2)COC1
InChIInChI=1S/C18H14F2N4O4/c1-18(7-28-8-18)17-22-14(10-3-2-9(19)6-11(10)20)15(23-17)12-4-5-13(24(26)27)16(25)21-12/h2-6H,7-8H2,1H3,(H,21,25)(H,22,23)
InChIKeyCLGUTORVYWWFBN-UHFFFAOYSA-N
MW388.33 g/mol
LogP2.91
Rot. Bonds4

About 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one

6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one (PubChem CID 67777724) has the molecular formula C18H14F2N4O4 and a molecular weight of 388.33 g/mol. Its IUPAC name is 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one
PubChem CID67777724
Molecular FormulaC18H14F2N4O4
Molecular Weight388.33 g/mol
Exact Mass388.10
IUPAC Name6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one
SMILESCC1(c2nc(-c3ccc(F)cc3F)c(-c3ccc([N+](=O)[O-])c(=O)[nH]3)[nH]2)COC1
InChIInChI=1S/C18H14F2N4O4/c1-18(7-28-8-18)17-22-14(10-3-2-9(19)6-11(10)20)15(23-17)12-4-5-13(24(26)27)16(25)21-12/h2-6H,7-8H2,1H3,(H,21,25)(H,22,23)
InChIKeyCLGUTORVYWWFBN-UHFFFAOYSA-N
XLogP2.91
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,4-difluorophenoxy)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 10246442
4-(2,4-difluorophenyl)-2-nitroaniline
CID 175739959
2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone
CID 158081412
[4-(2,4-difluorophenyl)-2-nitrophenyl]carbamic acid
CID 22224911
3-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]oxetane-3-carbonitrile
CID 116882561
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
CID 171241629
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
4-ethyl-5-(5-fluoro-2-nitrophenyl)-1H-pyrazol-3-amine
CID 60877526
6-(2-methyl-4-pyridinyl)-3-nitro-1H-pyridin-2-one
CID 20550316
5-fluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62720855
(4R)-4-(4-fluoro-2-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188183
3-(5-chloro-2-nitrophenyl)-5-(2,4-difluorophenyl)-1,2-oxazole
CID 67270472

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one?
The IUPAC name of 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one (CID 67777724) is 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one is CC1(c2nc(-c3ccc(F)cc3F)c(-c3ccc([N+](=O)[O-])c(=O)[nH]3)[nH]2)COC1.
What is the InChIKey of 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one?
The InChIKey is CLGUTORVYWWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4/c1-18(7-28-8-18)17-22-14(10-3-2-9(19)6-11(10)20)15(23-17)12-4-5-13(24(26)27)16(25)21-12/h2-6H,7-8H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one?
6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one has a molecular weight of 388.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 67777724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).