3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide

C18H14F2N6O3S — CID 153394047

IUPAC3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide
SMILESO=C(Nc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CC(C(F)(F)c2ncccn2)C1
InChIInChI=1S/C18H14F2N6O3S/c19-18(20,16-21-6-2-7-22-16)11-9-25(10-11)17(27)24-15-13(26(28)29)5-4-12(23-15)14-3-1-8-30-14/h1-8,11H,9-10H2,(H,23,24,27)
InChIKeyNMEHTCFKPUOTGA-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.76
Rot. Bonds5

About 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide

3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide (PubChem CID 153394047) has the molecular formula C18H14F2N6O3S and a molecular weight of 432.41 g/mol. Its IUPAC name is 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide
PubChem CID153394047
Molecular FormulaC18H14F2N6O3S
Molecular Weight432.41 g/mol
Exact Mass432.08
IUPAC Name3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide
SMILESO=C(Nc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CC(C(F)(F)c2ncccn2)C1
InChIInChI=1S/C18H14F2N6O3S/c19-18(20,16-21-6-2-7-22-16)11-9-25(10-11)17(27)24-15-13(26(28)29)5-4-12(23-15)14-3-1-8-30-14/h1-8,11H,9-10H2,(H,23,24,27)
InChIKeyNMEHTCFKPUOTGA-UHFFFAOYSA-N
XLogP3.76
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide?
The IUPAC name of 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide (CID 153394047) is 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide.
What is the SMILES notation for 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide?
The canonical SMILES for 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide is O=C(Nc1nc(-c2cccs2)ccc1[N+](=O)[O-])N1CC(C(F)(F)c2ncccn2)C1.
What is the InChIKey of 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide?
The InChIKey is NMEHTCFKPUOTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O3S/c19-18(20,16-21-6-2-7-22-16)11-9-25(10-11)17(27)24-15-13(26(28)29)5-4-12(23-15)14-3-1-8-30-14/h1-8,11H,9-10H2,(H,23,24,27).
What are the key properties of 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide?
3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(pyrimidin-2-yl)methyl]-N-(3-nitro-6-thiophen-2-yl-2-pyridinyl)azetidine-1-carboxamide is sourced from PubChem (CID 153394047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).