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

C₂₂H₂₄FN₅O₃S — CID 158008852

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

8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 158008852) has the molecular formula C₂₂H₂₄FN₅O₃S and a molecular weight of 457.53 g/mol. Its IUPAC name is 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

• Compound Name: 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 158008852
• Molecular Formula: C₂₂H₂₄FN₅O₃S
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.16
• IUPAC Name: 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: CCS(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C22H24FN5O3S/c1-2-32(29,30)27-10-7-15(8-11-27)18-13-24-21(28-14-25-26-22(18)28)6-3-16-17-9-12-31-20(17)5-4-19(16)23/h4-5,7,13-14H,2-3,6,8-12H2,1H3
• InChIKey: ZGPQDMRKQQVMIP-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 158008852) is 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

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

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

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

The InChIKey is ZGPQDMRKQQVMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-2-32(29,30)27-10-7-15(8-11-27)18-13-24-21(28-14-25-26-22(18)28)6-3-16-17-9-12-31-20(17)5-4-19(16)23/h4-5,7,13-14H,2-3,6,8-12H2,1H3.

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

8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 457.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 158008852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158008852 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.