(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

C17H21FN4O2S — CID 92551237

IUPAC(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSc1nnc([C@@H]2CCCN2C(=O)[C@@H](C)Oc2ccccc2F)n1C
InChIInChI=1S/C17H21FN4O2S/c1-11(24-14-9-5-4-7-12(14)18)16(23)22-10-6-8-13(22)15-19-20-17(25-3)21(15)2/h4-5,7,9,11,13H,6,8,10H2,1-3H3/t11-,13+/m1/s1
InChIKeyMPSYVGCEOHEHRY-YPMHNXCESA-N
MW364.45 g/mol
LogP2.81
Rot. Bonds5

About (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 92551237) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID92551237
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSc1nnc([C@@H]2CCCN2C(=O)[C@@H](C)Oc2ccccc2F)n1C
InChIInChI=1S/C17H21FN4O2S/c1-11(24-14-9-5-4-7-12(14)18)16(23)22-10-6-8-13(22)15-19-20-17(25-3)21(15)2/h4-5,7,9,11,13H,6,8,10H2,1-3H3/t11-,13+/m1/s1
InChIKeyMPSYVGCEOHEHRY-YPMHNXCESA-N
XLogP2.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 43423891
cyclopentyl-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 7451468
7-acetyl-2-[(2S)-1-[(2R)-2-(2-fluorophenoxy)propanoyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136775030
2-(2-fluorophenoxy)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62468076
(2R)-2-phenoxy-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938495
2-(2-fluorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114680505
(2S)-2-(3,4-difluorophenoxy)-1-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]propan-1-one
CID 94820113
(2R,4R)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000234
1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356873
(2S,4S)-1-[2-(2-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712835
4-[2-(2-fluorophenoxy)propanoyl]thiomorpholine-3-carboxylic acid
CID 78979742
2-(2-fluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 60627807

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 92551237) is (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is CSc1nnc([C@@H]2CCCN2C(=O)[C@@H](C)Oc2ccccc2F)n1C.
What is the InChIKey of (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MPSYVGCEOHEHRY-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-11(24-14-9-5-4-7-12(14)18)16(23)22-10-6-8-13(22)15-19-20-17(25-3)21(15)2/h4-5,7,9,11,13H,6,8,10H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
(2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 364.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-fluorophenoxy)-1-[(2S)-2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92551237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).