5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide

C18H17F3N2OS2 — CID 130382500

IUPAC5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
SMILESCCSc1cc(C2CC2)cnc1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C18H17F3N2OS2/c1-2-25-15-8-12(11-6-7-11)10-22-16(15)17(24)23-13-4-3-5-14(9-13)26-18(19,20)21/h3-5,8-11H,2,6-7H2,1H3,(H,23,24)
InChIKeyYUAAARLMWCSKDE-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.94
Rot. Bonds6

About 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide

5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide (PubChem CID 130382500) has the molecular formula C18H17F3N2OS2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
PubChem CID130382500
Molecular FormulaC18H17F3N2OS2
Molecular Weight398.48 g/mol
Exact Mass398.07
IUPAC Name5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide
SMILESCCSc1cc(C2CC2)cnc1C(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C18H17F3N2OS2/c1-2-25-15-8-12(11-6-7-11)10-22-16(15)17(24)23-13-4-3-5-14(9-13)26-18(19,20)21/h3-5,8-11H,2,6-7H2,1H3,(H,23,24)
InChIKeyYUAAARLMWCSKDE-UHFFFAOYSA-N
XLogP5.94
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide (CID 130382500) is 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide is CCSc1cc(C2CC2)cnc1C(=O)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide?
The InChIKey is YUAAARLMWCSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2OS2/c1-2-25-15-8-12(11-6-7-11)10-22-16(15)17(24)23-13-4-3-5-14(9-13)26-18(19,20)21/h3-5,8-11H,2,6-7H2,1H3,(H,23,24).
What are the key properties of 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide?
5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-ethylsulfanyl-N-[3-(trifluoromethylsulfanyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 130382500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).