5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide

C18H17F5N2OS — CID 25221597

IUPAC5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(N)=O)ncc1C(SCCC(C)(F)F)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H17F5N2OS/c1-9-7-13(17(24)26)25-8-10(9)16(27-6-5-18(2,22)23)14-11(19)3-4-12(20)15(14)21/h3-4,7-8,16H,5-6H2,1-2H3,(H2,24,26)
InChIKeyVLCAJGKJBYSVHM-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.77
Rot. Bonds7

About 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide

5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide (PubChem CID 25221597) has the molecular formula C18H17F5N2OS and a molecular weight of 404.40 g/mol. Its IUPAC name is 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
PubChem CID25221597
Molecular FormulaC18H17F5N2OS
Molecular Weight404.40 g/mol
Exact Mass404.10
IUPAC Name5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(N)=O)ncc1C(SCCC(C)(F)F)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H17F5N2OS/c1-9-7-13(17(24)26)25-8-10(9)16(27-6-5-18(2,22)23)14-11(19)3-4-12(20)15(14)21/h3-4,7-8,16H,5-6H2,1-2H3,(H2,24,26)
InChIKeyVLCAJGKJBYSVHM-UHFFFAOYSA-N
XLogP4.77
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide (CID 25221597) is 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide is Cc1cc(C(N)=O)ncc1C(SCCC(C)(F)F)c1c(F)ccc(F)c1F.
What is the InChIKey of 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
The InChIKey is VLCAJGKJBYSVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2OS/c1-9-7-13(17(24)26)25-8-10(9)16(27-6-5-18(2,22)23)14-11(19)3-4-12(20)15(14)21/h3-4,7-8,16H,5-6H2,1-2H3,(H2,24,26).
What are the key properties of 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide?
5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3-difluorobutylsulfanyl-(2,3,6-trifluorophenyl)methyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 25221597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).