N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide

C17H12ClFN4OS — CID 18378790

IUPACN-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccc(Cl)nc1)c1ccc(SCc2cnccn2)c(F)c1
InChIInChI=1S/C17H12ClFN4OS/c18-16-4-2-12(9-22-16)23-17(24)11-1-3-15(14(19)7-11)25-10-13-8-20-5-6-21-13/h1-9H,10H2,(H,23,24)
InChIKeyIZCCDYHDQWLSLI-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.21
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide

N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide (PubChem CID 18378790) has the molecular formula C17H12ClFN4OS and a molecular weight of 374.83 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide
PubChem CID18378790
Molecular FormulaC17H12ClFN4OS
Molecular Weight374.83 g/mol
Exact Mass374.04
IUPAC NameN-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide
SMILESO=C(Nc1ccc(Cl)nc1)c1ccc(SCc2cnccn2)c(F)c1
InChIInChI=1S/C17H12ClFN4OS/c18-16-4-2-12(9-22-16)23-17(24)11-1-3-15(14(19)7-11)25-10-13-8-20-5-6-21-13/h1-9H,10H2,(H,23,24)
InChIKeyIZCCDYHDQWLSLI-UHFFFAOYSA-N
XLogP4.21
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide (CID 18378790) is N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide is O=C(Nc1ccc(Cl)nc1)c1ccc(SCc2cnccn2)c(F)c1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide?
The InChIKey is IZCCDYHDQWLSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4OS/c18-16-4-2-12(9-22-16)23-17(24)11-1-3-15(14(19)7-11)25-10-13-8-20-5-6-21-13/h1-9H,10H2,(H,23,24).
What are the key properties of N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide?
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide has a molecular weight of 374.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-3-fluoro-4-(pyrazin-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 18378790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).