(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol

C23H22F3N6OS+ — CID 86580211

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESC[C@@H](N1CCc2nc(-c3cnccc3F)sc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F3N6OS/c1-14(23(33,11-32-13-28-12-29-32)17-3-2-15(24)8-19(17)26)31-7-5-20-21(10-31)34-22(30-20)16-9-27-6-4-18(16)25/h2-4,6,8-9,12-14,33H,5,7,10-11H2,1H3/p+1/t14-,23-/m1/s1
InChIKeyJYKQHGCBSWUAHS-QKFKETGDSA-O
MW487.53 g/mol
LogP2.97
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (PubChem CID 86580211) has the molecular formula C23H22F3N6OS+ and a molecular weight of 487.53 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
PubChem CID86580211
Molecular FormulaC23H22F3N6OS+
Molecular Weight487.53 g/mol
Exact Mass487.15
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
SMILESC[C@@H](N1CCc2nc(-c3cnccc3F)sc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F3N6OS/c1-14(23(33,11-32-13-28-12-29-32)17-3-2-15(24)8-19(17)26)31-7-5-20-21(10-31)34-22(30-20)16-9-27-6-4-18(16)25/h2-4,6,8-9,12-14,33H,5,7,10-11H2,1H3/p+1/t14-,23-/m1/s1
InChIKeyJYKQHGCBSWUAHS-QKFKETGDSA-O
XLogP2.97
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580049
(2R,3R)-3-[2-(4-tert-butylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86580048
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
3-(2,4-difluorophenyl)-2-[2-(4-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123987034
(2R,3R)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-2-ium-2-yl)-3-[2-(trifluoromethyl)-1,5,6,8-tetrahydroimidazo[1,2-a]pyrazin-4-ium-7-yl]butan-2-ol
CID 86578863
3-(2,4-difluorophenyl)-6-methyl-2-[2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]heptan-3-ol
CID 123260400
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
2-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123796400
(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyrimidin-5-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid;hydrate
CID 90655950
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(furan-2-yl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-4-ium-7-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol
CID 86579895
2-(2,4-difluorophenyl)-3-[2-(3-methylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123325832
2-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butanoic acid
CID 82098363

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol (CID 86580211) is (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is C[C@@H](N1CCc2nc(-c3cnccc3F)sc2C1)[C@](O)(C[n+]1cnc[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
The InChIKey is JYKQHGCBSWUAHS-QKFKETGDSA-O. The full InChI is InChI=1S/C23H21F3N6OS/c1-14(23(33,11-32-13-28-12-29-32)17-3-2-15(24)8-19(17)26)31-7-5-20-21(10-31)34-22(30-20)16-9-27-6-4-18(16)25/h2-4,6,8-9,12-14,33H,5,7,10-11H2,1H3/p+1/t14-,23-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol has a molecular weight of 487.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[2-(4-fluoro-3-pyridinyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-1-(1H-1,2,4-triazol-2-ium-2-yl)butan-2-ol is sourced from PubChem (CID 86580211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).