N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide

C13H18F2N2OS — CID 71846981

IUPACN-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide
SMILESCCSc1cc(C(=O)N(CC(F)F)C(C)C)ccn1
InChIInChI=1S/C13H18F2N2OS/c1-4-19-12-7-10(5-6-16-12)13(18)17(9(2)3)8-11(14)15/h5-7,9,11H,4,8H2,1-3H3
InChIKeyOFFPFYSFUZBEGJ-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.31
Rot. Bonds6

About N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide

N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide (PubChem CID 71846981) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide
PubChem CID71846981
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC NameN-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide
SMILESCCSc1cc(C(=O)N(CC(F)F)C(C)C)ccn1
InChIInChI=1S/C13H18F2N2OS/c1-4-19-12-7-10(5-6-16-12)13(18)17(9(2)3)8-11(14)15/h5-7,9,11H,4,8H2,1-3H3
InChIKeyOFFPFYSFUZBEGJ-UHFFFAOYSA-N
XLogP3.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide (CID 71846981) is N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide is CCSc1cc(C(=O)N(CC(F)F)C(C)C)ccn1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide?
The InChIKey is OFFPFYSFUZBEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-4-19-12-7-10(5-6-16-12)13(18)17(9(2)3)8-11(14)15/h5-7,9,11H,4,8H2,1-3H3.
What are the key properties of N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide?
N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide has a molecular weight of 288.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-ethylsulfanyl-N-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 71846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).