4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

C14H7Cl3F2N4O3S — CID 177238944

IUPAC4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILES[N-]=[N+]=NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H7Cl3F2N4O3S/c15-6-2-1-5(4-21-23-20)10(16)11(6)27-7-3-8(14(17,18)19)22-12(24)9(7)13(25)26/h1-3H,4H2,(H,22,24)(H,25,26)
InChIKeyTYVIIAWYFBQDDJ-UHFFFAOYSA-N
MW455.66 g/mol
LogP5.63
Rot. Bonds6

About 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid

4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 177238944) has the molecular formula C14H7Cl3F2N4O3S and a molecular weight of 455.66 g/mol. Its IUPAC name is 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID177238944
Molecular FormulaC14H7Cl3F2N4O3S
Molecular Weight455.66 g/mol
Exact Mass453.93
IUPAC Name4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILES[N-]=[N+]=NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl
InChIInChI=1S/C14H7Cl3F2N4O3S/c15-6-2-1-5(4-21-23-20)10(16)11(6)27-7-3-8(14(17,18)19)22-12(24)9(7)13(25)26/h1-3H,4H2,(H,22,24)(H,25,26)
InChIKeyTYVIIAWYFBQDDJ-UHFFFAOYSA-N
XLogP5.63
TPSA118.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 177238944) is 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is [N-]=[N+]=NCc1ccc(Cl)c(Sc2cc(C(F)(F)Cl)[nH]c(=O)c2C(=O)O)c1Cl.
What is the InChIKey of 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is TYVIIAWYFBQDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3F2N4O3S/c15-6-2-1-5(4-21-23-20)10(16)11(6)27-7-3-8(14(17,18)19)22-12(24)9(7)13(25)26/h1-3H,4H2,(H,22,24)(H,25,26).
What are the key properties of 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid?
4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 455.66 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azidomethyl)-2,6-dichlorophenyl]sulfanyl-6-[chloro(difluoro)methyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 177238944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).