(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol

C24H28N6O2 — CID 110197817

IUPAC(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)C3)N(Cc2cccnc2)C1
InChIInChI=1S/C24H28N6O2/c31-20-11-21(29(15-20)14-18-2-1-6-25-12-18)24-27-26-23-16-28(7-8-30(23)24)13-17-3-4-22-19(10-17)5-9-32-22/h1-4,6,10,12,20-21,31H,5,7-9,11,13-16H2/t20-,21+/m1/s1
InChIKeyRSHZSKSTFOPCLP-RTWAWAEBSA-N
MW432.53 g/mol
LogP1.93
Rot. Bonds5

About (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol

(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 110197817) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
PubChem CID110197817
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1C[C@@H](c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)C3)N(Cc2cccnc2)C1
InChIInChI=1S/C24H28N6O2/c31-20-11-21(29(15-20)14-18-2-1-6-25-12-18)24-27-26-23-16-28(7-8-30(23)24)13-17-3-4-22-19(10-17)5-9-32-22/h1-4,6,10,12,20-21,31H,5,7-9,11,13-16H2/t20-,21+/m1/s1
InChIKeyRSHZSKSTFOPCLP-RTWAWAEBSA-N
XLogP1.93
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol (CID 110197817) is (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol is O[C@@H]1C[C@@H](c2nnc3n2CCN(Cc2ccc4c(c2)CCO4)C3)N(Cc2cccnc2)C1.
What is the InChIKey of (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is RSHZSKSTFOPCLP-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H28N6O2/c31-20-11-21(29(15-20)14-18-2-1-6-25-12-18)24-27-26-23-16-28(7-8-30(23)24)13-17-3-4-22-19(10-17)5-9-32-22/h1-4,6,10,12,20-21,31H,5,7-9,11,13-16H2/t20-,21+/m1/s1.
What are the key properties of (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol?
(3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 432.53 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[7-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 110197817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).