(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one

C23H25F4N5O3S2 — CID 178006304

IUPAC(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](Nc2cccc3c(SC(F)(F)F)c(-c4noc([C@H]5C[C@@H](O)C(=O)N5)n4)sc23)[C@@H](F)C1
InChIInChI=1S/C23H25F4N5O3S2/c1-10(2)32-7-6-13(12(24)9-32)28-14-5-3-4-11-17(14)36-19(18(11)37-23(25,26)27)20-30-22(35-31-20)15-8-16(33)21(34)29-15/h3-5,10,12-13,15-16,28,33H,6-9H2,1-2H3,(H,29,34)/t12-,13+,15+,16+/m0/s1
InChIKeySHPYNMUZECYCDL-SJXGUFTOSA-N
MW559.61 g/mol
LogP4.72
Rot. Bonds6

About (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one

(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one (PubChem CID 178006304) has the molecular formula C23H25F4N5O3S2 and a molecular weight of 559.61 g/mol. Its IUPAC name is (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
PubChem CID178006304
Molecular FormulaC23H25F4N5O3S2
Molecular Weight559.61 g/mol
Exact Mass559.13
IUPAC Name(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](Nc2cccc3c(SC(F)(F)F)c(-c4noc([C@H]5C[C@@H](O)C(=O)N5)n4)sc23)[C@@H](F)C1
InChIInChI=1S/C23H25F4N5O3S2/c1-10(2)32-7-6-13(12(24)9-32)28-14-5-3-4-11-17(14)36-19(18(11)37-23(25,26)27)20-30-22(35-31-20)15-8-16(33)21(34)29-15/h3-5,10,12-13,15-16,28,33H,6-9H2,1-2H3,(H,29,34)/t12-,13+,15+,16+/m0/s1
InChIKeySHPYNMUZECYCDL-SJXGUFTOSA-N
XLogP4.72
TPSA103.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one with MolForge

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Related Compounds

(4R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-4-hydroxypyrrolidin-2-one
CID 178006168
(3S,5R)-5-[3-[7-[[(1S,2R,3S,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one
CID 178006311
4-[3-[7-[(1-propan-2-ylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006300
(4R)-4-[3-[7-[[(3R,4S)-4-fluoro-1-methylsulfonylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006333
(3S,5R)-5-[3-[7-[[(1S,2R,3R,5R)-2-fluoro-8-oxabicyclo[3.2.1]octan-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-methoxypyrrolidin-2-one
CID 178006151
(4R)-4-[3-[7-[[(3R,4R)-3-fluorooxan-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-1,3-oxazolidin-2-one
CID 178006308
(5R)-5-[3-[7-[[(3R)-4,4-difluoro-1-methylpiperidin-3-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 178006132
(4R)-4-[3-[7-pyrrolidin-1-yl-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]imidazolidin-2-one
CID 178006133
4-[3-[7-amino-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-5-methylimidazolidin-2-one
CID 178006328
(5R)-5-[3-[7-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]morpholin-3-one
CID 178006188
(E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
CID 176992523
5-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 178010372

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one (CID 178006304) is (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one is CC(C)N1CC[C@@H](Nc2cccc3c(SC(F)(F)F)c(-c4noc([C@H]5C[C@@H](O)C(=O)N5)n4)sc23)[C@@H](F)C1.
What is the InChIKey of (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
The InChIKey is SHPYNMUZECYCDL-SJXGUFTOSA-N. The full InChI is InChI=1S/C23H25F4N5O3S2/c1-10(2)32-7-6-13(12(24)9-32)28-14-5-3-4-11-17(14)36-19(18(11)37-23(25,26)27)20-30-22(35-31-20)15-8-16(33)21(34)29-15/h3-5,10,12-13,15-16,28,33H,6-9H2,1-2H3,(H,29,34)/t12-,13+,15+,16+/m0/s1.
What are the key properties of (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one?
(3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one has a molecular weight of 559.61 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[3-[7-[[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,2,4-oxadiazol-5-yl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 178006304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).