(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

C18H18BrF2N5OS — CID 90676041

IUPAC(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
SMILESC[C@@H](N1CCc2nc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H18BrF2N5OS/c1-11(25-5-4-15-16(7-25)28-17(19)24-15)18(27,8-26-10-22-9-23-26)13-3-2-12(20)6-14(13)21/h2-3,6,9-11,27H,4-5,7-8H2,1H3/t11-,18-/m1/s1
InChIKeyQRPBMIVCNRRRGP-ADLMAVQZSA-N
MW470.34 g/mol
LogP3.11
Rot. Bonds5

About (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

(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 (PubChem CID 90676041) has the molecular formula C18H18BrF2N5OS and a molecular weight of 470.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90676041
Molecular FormulaC18H18BrF2N5OS
Molecular Weight470.34 g/mol
Exact Mass469.04
IUPAC Name(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
SMILESC[C@@H](N1CCc2nc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H18BrF2N5OS/c1-11(25-5-4-15-16(7-25)28-17(19)24-15)18(27,8-26-10-22-9-23-26)13-3-2-12(20)6-14(13)21/h2-3,6,9-11,27H,4-5,7-8H2,1H3/t11-,18-/m1/s1
InChIKeyQRPBMIVCNRRRGP-ADLMAVQZSA-N
XLogP3.11
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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
2-bromo-5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
CID 141459156
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292
(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123500732
2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123698310

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](N1CCc2nc(Br)sc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (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?
The InChIKey is QRPBMIVCNRRRGP-ADLMAVQZSA-N. The full InChI is InChI=1S/C18H18BrF2N5OS/c1-11(25-5-4-15-16(7-25)28-17(19)24-15)18(27,8-26-10-22-9-23-26)13-3-2-12(20)6-14(13)21/h2-3,6,9-11,27H,4-5,7-8H2,1H3/t11-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 470.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90676041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).