5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide

C19H18F3N5O2S2 — CID 146631552

IUPAC5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCS(=O)c1cc(C2(C#N)CC2)cnc1C(=O)Nc1cc(SC(F)(F)F)cnc1NC
InChIInChI=1S/C19H18F3N5O2S2/c1-3-31(29)14-6-11(18(10-23)4-5-18)8-25-15(14)17(28)27-13-7-12(30-19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOZZLTUSGIZIXFB-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.07
Rot. Bonds7

About 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide

5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 146631552) has the molecular formula C19H18F3N5O2S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID146631552
Molecular FormulaC19H18F3N5O2S2
Molecular Weight469.51 g/mol
Exact Mass469.09
IUPAC Name5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESCCS(=O)c1cc(C2(C#N)CC2)cnc1C(=O)Nc1cc(SC(F)(F)F)cnc1NC
InChIInChI=1S/C19H18F3N5O2S2/c1-3-31(29)14-6-11(18(10-23)4-5-18)8-25-15(14)17(28)27-13-7-12(30-19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyOZZLTUSGIZIXFB-UHFFFAOYSA-N
XLogP4.07
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide (CID 146631552) is 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide is CCS(=O)c1cc(C2(C#N)CC2)cnc1C(=O)Nc1cc(SC(F)(F)F)cnc1NC.
What is the InChIKey of 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is OZZLTUSGIZIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2S2/c1-3-31(29)14-6-11(18(10-23)4-5-18)8-25-15(14)17(28)27-13-7-12(30-19(20,21)22)9-26-16(13)24-2/h6-9H,3-5H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide?
5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyanocyclopropyl)-3-ethylsulfinyl-N-[2-(methylamino)-5-(trifluoromethylsulfanyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 146631552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).