6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C26H29F3N6O2 — CID 69483247

IUPAC6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1nc(NCCc2cccnc2)c2n[nH]c(=O)n2c1C(O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N6O2/c1-25(2,3)21-20(19(36)11-8-16-6-9-18(10-7-16)26(27,28)29)35-23(33-34-24(35)37)22(32-21)31-14-12-17-5-4-13-30-15-17/h4-7,9-10,13,15,19,36H,8,11-12,14H2,1-3H3,(H,31,32)(H,34,37)
InChIKeyBXUGGGSYJCWWMB-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.45
Rot. Bonds8

About 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 69483247) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID69483247
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)c1nc(NCCc2cccnc2)c2n[nH]c(=O)n2c1C(O)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N6O2/c1-25(2,3)21-20(19(36)11-8-16-6-9-18(10-7-16)26(27,28)29)35-23(33-34-24(35)37)22(32-21)31-14-12-17-5-4-13-30-15-17/h4-7,9-10,13,15,19,36H,8,11-12,14H2,1-3H3,(H,31,32)(H,34,37)
InChIKeyBXUGGGSYJCWWMB-UHFFFAOYSA-N
XLogP4.45
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 69483247) is 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)c1nc(NCCc2cccnc2)c2n[nH]c(=O)n2c1C(O)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BXUGGGSYJCWWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-25(2,3)21-20(19(36)11-8-16-6-9-18(10-7-16)26(27,28)29)35-23(33-34-24(35)37)22(32-21)31-14-12-17-5-4-13-30-15-17/h4-7,9-10,13,15,19,36H,8,11-12,14H2,1-3H3,(H,31,32)(H,34,37).
What are the key properties of 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 514.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 69483247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).