3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C22H14ClF3N4O3S — CID 136634602

IUPAC3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(S(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)cnc43)cc2Cl)no1
InChIInChI=1S/C22H14ClF3N4O3S/c23-18-10-16(5-6-17(18)19-28-21(31)33-29-19)34(32)30-8-7-13-9-14(11-27-20(13)30)12-1-3-15(4-2-12)22(24,25)26/h1-6,9-11H,7-8H2,(H,28,29,31)
InChIKeyPBUORYBXEIHPHT-UHFFFAOYSA-N
MW506.89 g/mol
LogP4.85
Rot. Bonds4

About 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136634602) has the molecular formula C22H14ClF3N4O3S and a molecular weight of 506.89 g/mol. Its IUPAC name is 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136634602
Molecular FormulaC22H14ClF3N4O3S
Molecular Weight506.89 g/mol
Exact Mass506.04
IUPAC Name3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(-c2ccc(S(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)cnc43)cc2Cl)no1
InChIInChI=1S/C22H14ClF3N4O3S/c23-18-10-16(5-6-17(18)19-28-21(31)33-29-19)34(32)30-8-7-13-9-14(11-27-20(13)30)12-1-3-15(4-2-12)22(24,25)26/h1-6,9-11H,7-8H2,(H,28,29,31)
InChIKeyPBUORYBXEIHPHT-UHFFFAOYSA-N
XLogP4.85
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.89
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

3-[2-chloro-4-[[3,3-dimethyl-5-[6-(trifluoromethyl)-3-pyridinyl]-2H-indol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595128
3-[2-chloro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136629682
1-(2-chlorophenyl)-3-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 135797229
3-[2-chloro-4-[[4-(2-methoxyethoxymethyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136633549
3-[4-[[5-(2-methoxy-6-methyl-3-pyridinyl)-2,3-dihydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136595131
phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate
CID 136949493
3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135961987
[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]-hydroxy-[3-methyl-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfanium
CID 143907436
3-[4-[[4-but-3-enyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-chlorophenyl]-4H-1,2,4-oxadiazol-5-one;3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 158240842
3-[4-[[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]sulfonyl]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932234
3-[5-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 167678075
3-[3-[4-(trifluoromethyl)anilino]-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]-4H-1,2,4-oxadiazol-5-one
CID 155593997

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136634602) is 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(S(=O)N3CCc4cc(-c5ccc(C(F)(F)F)cc5)cnc43)cc2Cl)no1.
What is the InChIKey of 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is PBUORYBXEIHPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3S/c23-18-10-16(5-6-17(18)19-28-21(31)33-29-19)34(32)30-8-7-13-9-14(11-27-20(13)30)12-1-3-15(4-2-12)22(24,25)26/h1-6,9-11H,7-8H2,(H,28,29,31).
What are the key properties of 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 506.89 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136634602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).