[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid

C22H26N6O3 — CID 166599839

IUPAC[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid
SMILESCC[C@H](C)[C@H]1c2nc(-c3cccnc3)nn2CCN1C(=O)c1cncc(C)c1.O=CO
InChIInChI=1S/C21H24N6O.CH2O2/c1-4-15(3)18-20-24-19(16-6-5-7-22-12-16)25-27(20)9-8-26(18)21(28)17-10-14(2)11-23-13-17;2-1-3/h5-7,10-13,15,18H,4,8-9H2,1-3H3;1H,(H,2,3)/t15-,18-;/m0./s1
InChIKeyOMQSDTZHPAVVBP-NKGQWRHHSA-N
MW422.49 g/mol
LogP2.99
Rot. Bonds4

About [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid

[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid (PubChem CID 166599839) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid.

Molecular Properties

Compound Name[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid
PubChem CID166599839
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid
SMILESCC[C@H](C)[C@H]1c2nc(-c3cccnc3)nn2CCN1C(=O)c1cncc(C)c1.O=CO
InChIInChI=1S/C21H24N6O.CH2O2/c1-4-15(3)18-20-24-19(16-6-5-7-22-12-16)25-27(20)9-8-26(18)21(28)17-10-14(2)11-23-13-17;2-1-3/h5-7,10-13,15,18H,4,8-9H2,1-3H3;1H,(H,2,3)/t15-,18-;/m0./s1
InChIKeyOMQSDTZHPAVVBP-NKGQWRHHSA-N
XLogP2.99
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-N,N-dimethyl-4-oxobutanamide
CID 165417821
(5-hydroxy-3-pyridinyl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164693252
1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-pyridin-3-ylpropan-1-one
CID 164691671
[(2S,3S)-3-hydroxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97470521
formic acid;[1-(methoxymethyl)cyclopropyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 166599922
6-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]-1H-pyrazin-2-one
CID 164694721
[(8S)-8-methyl-2-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-pyrazin-2-ylmethanone
CID 164699117
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
[4-(aminomethyl)phenyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone;hydrochloride
CID 171317425
(2,4-dimethyl-1,3-oxazol-5-yl)-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164695559
[3-(dimethylamino)phenyl]-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164690495
3-hydroxy-1-[(8S)-2-phenyl-8-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
CID 164695835

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid?
The IUPAC name of [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid (CID 166599839) is [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid.
What is the SMILES notation for [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid?
The canonical SMILES for [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid is CC[C@H](C)[C@H]1c2nc(-c3cccnc3)nn2CCN1C(=O)c1cncc(C)c1.O=CO.
What is the InChIKey of [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid?
The InChIKey is OMQSDTZHPAVVBP-NKGQWRHHSA-N. The full InChI is InChI=1S/C21H24N6O.CH2O2/c1-4-15(3)18-20-24-19(16-6-5-7-22-12-16)25-27(20)9-8-26(18)21(28)17-10-14(2)11-23-13-17;2-1-3/h5-7,10-13,15,18H,4,8-9H2,1-3H3;1H,(H,2,3)/t15-,18-;/m0./s1.
What are the key properties of [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid?
[(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid has a molecular weight of 422.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-[(2S)-butan-2-yl]-2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-(5-methyl-3-pyridinyl)methanone;formic acid is sourced from PubChem (CID 166599839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).