[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

C24H24FN5O3 — CID 157228559

About [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone

[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (PubChem CID 157228559) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
• PubChem CID: 157228559
• Molecular Formula: C24H24FN5O3
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.19
• IUPAC Name: [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone
• SMILES: O=C(C1COC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C24H24FN5O3/c25-20-2-3-21-18(7-10-33-21)17(20)1-4-22-26-11-19(23-28-27-14-30(22)23)15-5-8-29(9-6-15)24(31)16-12-32-13-16/h2-3,5,11,14,16H,1,4,6-10,12-13H2
• InChIKey: WKKBSFQKXURKFL-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 81.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The IUPAC name of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone (CID 157228559) is [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone.

What is the SMILES notation for [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The canonical SMILES for [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is O=C(C1COC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

The InChIKey is WKKBSFQKXURKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-20-2-3-21-18(7-10-33-21)17(20)1-4-22-26-11-19(23-28-27-14-30(22)23)15-5-8-29(9-6-15)24(31)16-12-32-13-16/h2-3,5,11,14,16H,1,4,6-10,12-13H2.

What are the key properties of [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone?

[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone has a molecular weight of 449.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-(oxetan-3-yl)methanone is sourced from PubChem (CID 157228559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).