[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone

C23H26N6O2 — CID 110197765

IUPAC[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3ccccc3)C2)cn1
InChIInChI=1S/C23H26N6O2/c1-16-7-8-18(12-24-16)23(31)27-9-10-29-21(15-27)25-26-22(29)20-11-19(30)14-28(20)13-17-5-3-2-4-6-17/h2-8,12,19-20,30H,9-11,13-15H2,1H3/t19-,20+/m1/s1
InChIKeyZGADLDMNAUDERU-UXHICEINSA-N
MW418.50 g/mol
LogP1.95
Rot. Bonds4

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

[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 110197765) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID110197765
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3ccccc3)C2)cn1
InChIInChI=1S/C23H26N6O2/c1-16-7-8-18(12-24-16)23(31)27-9-10-29-21(15-27)25-26-22(29)20-11-19(30)14-28(20)13-17-5-3-2-4-6-17/h2-8,12,19-20,30H,9-11,13-15H2,1H3/t19-,20+/m1/s1
InChIKeyZGADLDMNAUDERU-UXHICEINSA-N
XLogP1.95
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone (CID 110197765) is [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3Cc3ccccc3)C2)cn1.
What is the InChIKey of [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is ZGADLDMNAUDERU-UXHICEINSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-7-8-18(12-24-16)23(31)27-9-10-29-21(15-27)25-26-22(29)20-11-19(30)14-28(20)13-17-5-3-2-4-6-17/h2-8,12,19-20,30H,9-11,13-15H2,1H3/t19-,20+/m1/s1.
What are the key properties of [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone?
[3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 418.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 110197765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).