N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide

C21H17F3N6O3 — CID 153394030

IUPACN-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
SMILESCC(F)(c1ncccn1)C1CN(C(=O)Nc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C21H17F3N6O3/c1-21(24,19-25-7-2-8-26-19)12-10-29(11-12)20(31)28-18-17(30(32)33)6-5-16(27-18)14-4-3-13(22)9-15(14)23/h2-9,12H,10-11H2,1H3,(H,27,28,31)
InChIKeyUQELTUHUOKFKGK-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.07
Rot. Bonds5

About N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide

N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide (PubChem CID 153394030) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
PubChem CID153394030
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC NameN-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide
SMILESCC(F)(c1ncccn1)C1CN(C(=O)Nc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C21H17F3N6O3/c1-21(24,19-25-7-2-8-26-19)12-10-29(11-12)20(31)28-18-17(30(32)33)6-5-16(27-18)14-4-3-13(22)9-15(14)23/h2-9,12H,10-11H2,1H3,(H,27,28,31)
InChIKeyUQELTUHUOKFKGK-UHFFFAOYSA-N
XLogP4.07
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.07
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

3-[(1,3-dimethyl-2H-imidazol-2-yl)methyl]-3-fluoro-N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]azetidine-1-carboxamide
CID 147840887
N-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-3-(pyrazin-2-ylmethyl)azetidine-1-carboxamide
CID 147018729
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
N-(5-fluoro-2-nitrophenyl)pyridine-2-carboxamide
CID 110461612
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-2-amine
CID 106293565
5-fluoro-N-(2-methyl-3-pyridinyl)-2-nitrobenzamide
CID 79041873
(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092028
1-(5-fluoro-2-nitrophenoxy)-2-methylpropan-2-ol
CID 60879350
2-[5-nitro-6-(trifluoromethyl)-2-pyridinyl]phenol
CID 174575917
[6-(2,4-difluorophenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211385
N-[4-fluoro-2-(trifluoromethyl)phenyl]-3-nitropyridin-2-amine
CID 68572505

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
The IUPAC name of N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide (CID 153394030) is N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide.
What is the SMILES notation for N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
The canonical SMILES for N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide is CC(F)(c1ncccn1)C1CN(C(=O)Nc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
The InChIKey is UQELTUHUOKFKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-21(24,19-25-7-2-8-26-19)12-10-29(11-12)20(31)28-18-17(30(32)33)6-5-16(27-18)14-4-3-13(22)9-15(14)23/h2-9,12H,10-11H2,1H3,(H,27,28,31).
What are the key properties of N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide?
N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxamide is sourced from PubChem (CID 153394030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).