(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide

C17H13F3N5OS+ — CID 8940735

IUPAC(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1[nH+]c(N)c(C#N)cc1C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N5OS/c1-9(27-16-11(8-22)6-10(7-21)14(23)25-16)15(26)24-13-5-3-2-4-12(13)17(18,19)20/h2-6,9H,1H3,(H2,23,25)(H,24,26)/p+1/t9-/m1/s1
InChIKeyAJUFEINEVNQZEI-SECBINFHSA-O
MW392.39 g/mol
LogP2.96
Rot. Bonds4

About (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide

(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 8940735) has the molecular formula C17H13F3N5OS+ and a molecular weight of 392.39 g/mol. Its IUPAC name is (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID8940735
Molecular FormulaC17H13F3N5OS+
Molecular Weight392.39 g/mol
Exact Mass392.08
IUPAC Name(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](Sc1[nH+]c(N)c(C#N)cc1C#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H12F3N5OS/c1-9(27-16-11(8-22)6-10(7-21)14(23)25-16)15(26)24-13-5-3-2-4-12(13)17(18,19)20/h2-6,9H,1H3,(H2,23,25)(H,24,26)/p+1/t9-/m1/s1
InChIKeyAJUFEINEVNQZEI-SECBINFHSA-O
XLogP2.96
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
CID 8637943
(2S)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(2-chlorophenyl)methyl]propanamide
CID 8940836
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 8985827
(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 7743440
2-pyridin-2-ylsulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234179
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 9273307
2-(4-methoxyphenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46772610
(2R)-2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 42353218
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
(2S)-2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 8940644
(2S)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 2470642
2-amino-6-phenacylsulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 4743021

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide (CID 8940735) is (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide is C[C@@H](Sc1[nH+]c(N)c(C#N)cc1C#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is AJUFEINEVNQZEI-SECBINFHSA-O. The full InChI is InChI=1S/C17H12F3N5OS/c1-9(27-16-11(8-22)6-10(7-21)14(23)25-16)15(26)24-13-5-3-2-4-12(13)17(18,19)20/h2-6,9H,1H3,(H2,23,25)(H,24,26)/p+1/t9-/m1/s1.
What are the key properties of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 392.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8940735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).