N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide

C17H18F2N2OS — CID 86894183

IUPACN-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide
SMILESCSc1cc(C(=O)NC(C)CCc2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C17H18F2N2OS/c1-11(3-4-12-5-6-14(18)15(19)9-12)21-17(22)13-7-8-20-16(10-13)23-2/h5-11H,3-4H2,1-2H3,(H,21,22)
InChIKeyNIIFCWKRKALFHO-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.83
Rot. Bonds6

About N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide

N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide (PubChem CID 86894183) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide
PubChem CID86894183
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide
SMILESCSc1cc(C(=O)NC(C)CCc2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C17H18F2N2OS/c1-11(3-4-12-5-6-14(18)15(19)9-12)21-17(22)13-7-8-20-16(10-13)23-2/h5-11H,3-4H2,1-2H3,(H,21,22)
InChIKeyNIIFCWKRKALFHO-UHFFFAOYSA-N
XLogP3.83
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide (CID 86894183) is N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide is CSc1cc(C(=O)NC(C)CCc2ccc(F)c(F)c2)ccn1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide?
The InChIKey is NIIFCWKRKALFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-11(3-4-12-5-6-14(18)15(19)9-12)21-17(22)13-7-8-20-16(10-13)23-2/h5-11H,3-4H2,1-2H3,(H,21,22).
What are the key properties of N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide?
N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)butan-2-yl]-2-methylsulfanylpyridine-4-carboxamide is sourced from PubChem (CID 86894183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).