2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone

C21H18F2N4O4 — CID 158081412

IUPAC2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone
SMILESCc1cnc(CC2CN(C(=O)Cc3nc(-c4ccc(F)cc4F)ccc3[N+](=O)[O-])C2)o1
InChIInChI=1S/C21H18F2N4O4/c1-12-9-24-20(31-12)6-13-10-26(11-13)21(28)8-18-19(27(29)30)5-4-17(25-18)15-3-2-14(22)7-16(15)23/h2-5,7,9,13H,6,8,10-11H2,1H3
InChIKeyJGGLJZJRFRDGLQ-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.48
Rot. Bonds6

About 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone

2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone (PubChem CID 158081412) has the molecular formula C21H18F2N4O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone
PubChem CID158081412
Molecular FormulaC21H18F2N4O4
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Name2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone
SMILESCc1cnc(CC2CN(C(=O)Cc3nc(-c4ccc(F)cc4F)ccc3[N+](=O)[O-])C2)o1
InChIInChI=1S/C21H18F2N4O4/c1-12-9-24-20(31-12)6-13-10-26(11-13)21(28)8-18-19(27(29)30)5-4-17(25-18)15-3-2-14(22)7-16(15)23/h2-5,7,9,13H,6,8,10-11H2,1H3
InChIKeyJGGLJZJRFRDGLQ-UHFFFAOYSA-N
XLogP3.48
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[(6-methyl-3-pyridinyl)methyl]azetidin-1-yl]ethanone
CID 158400189
N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
CID 153394030
2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 163822504
2-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-1-[3-(5-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 158991235
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 119540119
N-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-3-(pyrazin-2-ylmethyl)azetidine-1-carboxamide
CID 147018729
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 18135516
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 120748808
6-[4-(2,4-difluorophenyl)-2-(3-methyloxetan-3-yl)-1H-imidazol-5-yl]-3-nitro-1H-pyridin-2-one
CID 67777724
6-(2,4-difluorophenyl)-2-[3-[(4-methylimidazol-1-yl)methyl]azetidin-1-yl]pyridin-3-amine
CID 153393984
N-[3-amino-6-(4-fluoro-2-methylphenyl)-2-pyridinyl]-3-[(5-methylpyrimidin-2-yl)methyl]azetidine-1-carboxamide
CID 159511705

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone?
The IUPAC name of 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) is 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone is Cc1cnc(CC2CN(C(=O)Cc3nc(-c4ccc(F)cc4F)ccc3[N+](=O)[O-])C2)o1.
What is the InChIKey of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone?
The InChIKey is JGGLJZJRFRDGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O4/c1-12-9-24-20(31-12)6-13-10-26(11-13)21(28)8-18-19(27(29)30)5-4-17(25-18)15-3-2-14(22)7-16(15)23/h2-5,7,9,13H,6,8,10-11H2,1H3.
What are the key properties of 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone?
2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone has a molecular weight of 428.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 158081412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).