3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C23H20F6N4O2S — CID 118865151

IUPAC3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCCSc1cc(-c2ccc(C(F)(F)F)cc2)cnc1C(=O)Nc1cc(C(F)(F)F)c(=O)n(C)c1NC
InChIInChI=1S/C23H20F6N4O2S/c1-4-36-17-9-13(12-5-7-14(8-6-12)22(24,25)26)11-31-18(17)20(34)32-16-10-15(23(27,28)29)21(35)33(3)19(16)30-2/h5-11,30H,4H2,1-3H3,(H,32,34)
InChIKeyDRZKBQXYWVNTJX-UHFFFAOYSA-N
MW530.49 g/mol
LogP5.89
Rot. Bonds6

About 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 118865151) has the molecular formula C23H20F6N4O2S and a molecular weight of 530.49 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID118865151
Molecular FormulaC23H20F6N4O2S
Molecular Weight530.49 g/mol
Exact Mass530.12
IUPAC Name3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCCSc1cc(-c2ccc(C(F)(F)F)cc2)cnc1C(=O)Nc1cc(C(F)(F)F)c(=O)n(C)c1NC
InChIInChI=1S/C23H20F6N4O2S/c1-4-36-17-9-13(12-5-7-14(8-6-12)22(24,25)26)11-31-18(17)20(34)32-16-10-15(23(27,28)29)21(35)33(3)19(16)30-2/h5-11,30H,4H2,1-3H3,(H,32,34)
InChIKeyDRZKBQXYWVNTJX-UHFFFAOYSA-N
XLogP5.89
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 118865151) is 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is CCSc1cc(-c2ccc(C(F)(F)F)cc2)cnc1C(=O)Nc1cc(C(F)(F)F)c(=O)n(C)c1NC.
What is the InChIKey of 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is DRZKBQXYWVNTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O2S/c1-4-36-17-9-13(12-5-7-14(8-6-12)22(24,25)26)11-31-18(17)20(34)32-16-10-15(23(27,28)29)21(35)33(3)19(16)30-2/h5-11,30H,4H2,1-3H3,(H,32,34).
What are the key properties of 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[1-methyl-2-(methylamino)-6-oxo-5-(trifluoromethyl)-3-pyridinyl]-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 118865151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).