6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide

C12H14ClF2IN2O2 — CID 59828243

IUPAC6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
SMILESCCC(CC)NC(=O)c1cc(I)c(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C12H14ClF2IN2O2/c1-3-6(4-2)17-10(19)7-5-8(16)9(12(13,14)15)18-11(7)20/h5-6H,3-4H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyWKAWQRBZMSCVNK-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.19
Rot. Bonds5

About 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide

6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide (PubChem CID 59828243) has the molecular formula C12H14ClF2IN2O2 and a molecular weight of 418.61 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
PubChem CID59828243
Molecular FormulaC12H14ClF2IN2O2
Molecular Weight418.61 g/mol
Exact Mass417.98
IUPAC Name6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide
SMILESCCC(CC)NC(=O)c1cc(I)c(C(F)(F)Cl)[nH]c1=O
InChIInChI=1S/C12H14ClF2IN2O2/c1-3-6(4-2)17-10(19)7-5-8(16)9(12(13,14)15)18-11(7)20/h5-6H,3-4H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyWKAWQRBZMSCVNK-UHFFFAOYSA-N
XLogP3.19
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
The IUPAC name of 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide (CID 59828243) is 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide is CCC(CC)NC(=O)c1cc(I)c(C(F)(F)Cl)[nH]c1=O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
The InChIKey is WKAWQRBZMSCVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2IN2O2/c1-3-6(4-2)17-10(19)7-5-8(16)9(12(13,14)15)18-11(7)20/h5-6H,3-4H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide?
6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide has a molecular weight of 418.61 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-5-iodo-2-oxo-N-pentan-3-yl-1H-pyridine-3-carboxamide is sourced from PubChem (CID 59828243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).