(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C21H22FN5O2 — CID 177370984

IUPAC(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(-c3cccc(C(C)(C)O)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O2/c1-13-18-24-25-19(16-5-4-6-17(23-16)21(2,3)29)27(18)12-11-26(13)20(28)14-7-9-15(22)10-8-14/h4-10,13,29H,11-12H2,1-3H3
InChIKeyOZERNCSWJAEDSX-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.92
Rot. Bonds3

About (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 177370984) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID177370984
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(-c3cccc(C(C)(C)O)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O2/c1-13-18-24-25-19(16-5-4-6-17(23-16)21(2,3)29)27(18)12-11-26(13)20(28)14-7-9-15(22)10-8-14/h4-10,13,29H,11-12H2,1-3H3
InChIKeyOZERNCSWJAEDSX-UHFFFAOYSA-N
XLogP2.92
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 177370984) is (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1c2nnc(-c3cccc(C(C)(C)O)n3)n2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is OZERNCSWJAEDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-18-24-25-19(16-5-4-6-17(23-16)21(2,3)29)27(18)12-11-26(13)20(28)14-7-9-15(22)10-8-14/h4-10,13,29H,11-12H2,1-3H3.
What are the key properties of (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 395.44 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 177370984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).