3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide

C21H22F2N6O3 — CID 147840887

IUPAC3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide
SMILESCN1C=CN(C)C1CC1(F)CN(C(=O)Nc2nc(-c3ccc(F)cc3)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C21H22F2N6O3/c1-26-9-10-27(2)18(26)11-21(23)12-28(13-21)20(30)25-19-17(29(31)32)8-7-16(24-19)14-3-5-15(22)6-4-14/h3-10,18H,11-13H2,1-2H3,(H,24,25,30)
InChIKeyHSYHTTXVDAVCOA-UHFFFAOYSA-N
MW444.44 g/mol
LogP3.42
Rot. Bonds5

About 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide

3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide (PubChem CID 147840887) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide
PubChem CID147840887
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide
SMILESCN1C=CN(C)C1CC1(F)CN(C(=O)Nc2nc(-c3ccc(F)cc3)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C21H22F2N6O3/c1-26-9-10-27(2)18(26)11-21(23)12-28(13-21)20(30)25-19-17(29(31)32)8-7-16(24-19)14-3-5-15(22)6-4-14/h3-10,18H,11-13H2,1-2H3,(H,24,25,30)
InChIKeyHSYHTTXVDAVCOA-UHFFFAOYSA-N
XLogP3.42
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-6-[2-(4-methylpiperazin-1-yl)ethylamino]pyridine-3-carboxamide
CID 142515282
N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
CID 153394030
N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide;methanol
CID 145230400
(3R)-N-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-3-pyrimidin-2-ylpyrrolidine-1-carboxamide
CID 153394093
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
1-methyl-5-[6-[[(3E)-6-methylhepta-1,3,5-trien-3-yl]amino]-5-nitro-2-pyridinyl]pyridin-2-one
CID 171495479
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
CID 110194513
N-methyl-3-nitro-6-pyridin-4-ylpyridin-2-amine
CID 20550352
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
6-chloro-N-(3-nitro-6-phenyl-2-pyridinyl)pyridine-3-carboxamide
CID 146525540
N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
CID 110194505
N-[2-[[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
CID 66934455

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide?
The IUPAC name of 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide (CID 147840887) is 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide is CN1C=CN(C)C1CC1(F)CN(C(=O)Nc2nc(-c3ccc(F)cc3)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide?
The InChIKey is HSYHTTXVDAVCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-26-9-10-27(2)18(26)11-21(23)12-28(13-21)20(30)25-19-17(29(31)32)8-7-16(24-19)14-3-5-15(22)6-4-14/h3-10,18H,11-13H2,1-2H3,(H,24,25,30).
What are the key properties of 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide?
3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide is sourced from PubChem (CID 147840887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).