(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H18BrF2N7O — CID 90676037

IUPAC(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCn2nc(Br)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H18BrF2N7O/c1-11(25-4-5-27-15(7-25)23-16(18)24-27)17(28,8-26-10-21-9-22-26)13-3-2-12(19)6-14(13)20/h2-3,6,9-11,28H,4-5,7-8H2,1H3/t11-,17-/m1/s1
InChIKeyDJKABEDAILJPHT-PIGZYNQJSA-N
MW454.28 g/mol
LogP1.70
Rot. Bonds5

About (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 90676037) has the molecular formula C17H18BrF2N7O and a molecular weight of 454.28 g/mol. Its IUPAC name is (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID90676037
Molecular FormulaC17H18BrF2N7O
Molecular Weight454.28 g/mol
Exact Mass453.07
IUPAC Name(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCn2nc(Br)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H18BrF2N7O/c1-11(25-4-5-27-15(7-25)23-16(18)24-27)17(28,8-26-10-21-9-22-26)13-3-2-12(19)6-14(13)20/h2-3,6,9-11,28H,4-5,7-8H2,1H3/t11-,17-/m1/s1
InChIKeyDJKABEDAILJPHT-PIGZYNQJSA-N
XLogP1.70
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 90676037) is (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-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-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCn2nc(Br)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DJKABEDAILJPHT-PIGZYNQJSA-N. The full InChI is InChI=1S/C17H18BrF2N7O/c1-11(25-4-5-27-15(7-25)23-16(18)24-27)17(28,8-26-10-21-9-22-26)13-3-2-12(19)6-14(13)20/h2-3,6,9-11,28H,4-5,7-8H2,1H3/t11-,17-/m1/s1.
What are the key properties of (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 454.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(2-bromo-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 90676037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).