N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

C18H23F2N5OS2 — CID 55396362

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cccnc2SC(F)F)n1C1CCCC1
InChIInChI=1S/C18H23F2N5OS2/c1-27-18-24-23-14(25(18)12-6-2-3-7-12)9-5-10-21-15(26)13-8-4-11-22-16(13)28-17(19)20/h4,8,11-12,17H,2-3,5-7,9-10H2,1H3,(H,21,26)
InChIKeyGUMRRHSHPXLBSP-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.19
Rot. Bonds9

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (PubChem CID 55396362) has the molecular formula C18H23F2N5OS2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
PubChem CID55396362
Molecular FormulaC18H23F2N5OS2
Molecular Weight427.55 g/mol
Exact Mass427.13
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
SMILESCSc1nnc(CCCNC(=O)c2cccnc2SC(F)F)n1C1CCCC1
InChIInChI=1S/C18H23F2N5OS2/c1-27-18-24-23-14(25(18)12-6-2-3-7-12)9-5-10-21-15(26)13-8-4-11-22-16(13)28-17(19)20/h4,8,11-12,17H,2-3,5-7,9-10H2,1H3,(H,21,26)
InChIKeyGUMRRHSHPXLBSP-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide (CID 55396362) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is CSc1nnc(CCCNC(=O)c2cccnc2SC(F)F)n1C1CCCC1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is GUMRRHSHPXLBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5OS2/c1-27-18-24-23-14(25(18)12-6-2-3-7-12)9-5-10-21-15(26)13-8-4-11-22-16(13)28-17(19)20/h4,8,11-12,17H,2-3,5-7,9-10H2,1H3,(H,21,26).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 55396362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).