2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone

C19H18F2N4OS — CID 51926473

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C19H18F2N4OS/c20-15-7-6-14(10-16(15)21)27-12-18(26)24-8-3-4-13(11-24)19-23-22-17-5-1-2-9-25(17)19/h1-2,5-7,9-10,13H,3-4,8,11-12H2/t13-/m1/s1
InChIKeyZZRADVPLAQBJMF-CYBMUJFWSA-N
MW388.44 g/mol
LogP3.51
Rot. Bonds4

About 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone

2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone (PubChem CID 51926473) has the molecular formula C19H18F2N4OS and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
PubChem CID51926473
Molecular FormulaC19H18F2N4OS
Molecular Weight388.44 g/mol
Exact Mass388.12
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCC[C@@H](c2nnc3ccccn23)C1
InChIInChI=1S/C19H18F2N4OS/c20-15-7-6-14(10-16(15)21)27-12-18(26)24-8-3-4-13(11-24)19-23-22-17-5-1-2-9-25(17)19/h1-2,5-7,9-10,13H,3-4,8,11-12H2/t13-/m1/s1
InChIKeyZZRADVPLAQBJMF-CYBMUJFWSA-N
XLogP3.51
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 38172531
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926461
4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
2-hydroxy-2-phenyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 110881752
2-[(2S)-oxolan-2-yl]-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 94112786
[1-(3-fluorophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 138998462
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926435
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 42885973
4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 121238837
(3aR,7aS)-2-[3-oxo-3-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51926441

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone (CID 51926473) is 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone is O=C(CSc1ccc(F)c(F)c1)N1CCC[C@@H](c2nnc3ccccn23)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is ZZRADVPLAQBJMF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18F2N4OS/c20-15-7-6-14(10-16(15)21)27-12-18(26)24-8-3-4-13(11-24)19-23-22-17-5-1-2-9-25(17)19/h1-2,5-7,9-10,13H,3-4,8,11-12H2/t13-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone?
2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 388.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 51926473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).