(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide

C14H19F3N4O3S — CID 155954451

IUPAC(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O3S/c1-9(21-8-6-11(18-21)14(15,16)17)13(23)20-7-4-5-10(20)12(22)19-25(2,3)24/h6,8-10H,4-5,7H2,1-3H3/t9?,10-/m0/s1
InChIKeyMMWUMLCTUQFPJI-AXDSSHIGSA-N
MW380.39 g/mol
LogP1.71
Rot. Bonds3

About (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 155954451) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
PubChem CID155954451
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
IUPAC Name(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
SMILESCC(C(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H19F3N4O3S/c1-9(21-8-6-11(18-21)14(15,16)17)13(23)20-7-4-5-10(20)12(22)19-25(2,3)24/h6,8-10H,4-5,7H2,1-3H3/t9?,10-/m0/s1
InChIKeyMMWUMLCTUQFPJI-AXDSSHIGSA-N
XLogP1.71
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide (CID 155954451) is (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide is CC(C(=O)N1CCC[C@H]1C(=O)N=S(C)(C)=O)n1ccc(C(F)(F)F)n1.
What is the InChIKey of (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MMWUMLCTUQFPJI-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H19F3N4O3S/c1-9(21-8-6-11(18-21)14(15,16)17)13(23)20-7-4-5-10(20)12(22)19-25(2,3)24/h6,8-10H,4-5,7H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 380.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155954451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).