2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide

C20H22F3N3O2S — CID 67511006

IUPAC2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cccc(SC(F)(F)F)c2)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C20H22F3N3O2S/c1-11(2)18(27)26-17-10-15(8-12(3)24-17)19(28)25-13(4)14-6-5-7-16(9-14)29-20(21,22)23/h5-11,13H,1-4H3,(H,25,28)(H,24,26,27)
InChIKeyMVBJRIAKCNGVPF-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.09
Rot. Bonds6

About 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide

2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide (PubChem CID 67511006) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide
PubChem CID67511006
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NC(C)c2cccc(SC(F)(F)F)c2)cc(NC(=O)C(C)C)n1
InChIInChI=1S/C20H22F3N3O2S/c1-11(2)18(27)26-17-10-15(8-12(3)24-17)19(28)25-13(4)14-6-5-7-16(9-14)29-20(21,22)23/h5-11,13H,1-4H3,(H,25,28)(H,24,26,27)
InChIKeyMVBJRIAKCNGVPF-UHFFFAOYSA-N
XLogP5.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide (CID 67511006) is 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2cccc(SC(F)(F)F)c2)cc(NC(=O)C(C)C)n1.
What is the InChIKey of 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide?
The InChIKey is MVBJRIAKCNGVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-11(2)18(27)26-17-10-15(8-12(3)24-17)19(28)25-13(4)14-6-5-7-16(9-14)29-20(21,22)23/h5-11,13H,1-4H3,(H,25,28)(H,24,26,27).
What are the key properties of 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide?
2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methylpropanoylamino)-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 67511006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).