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

C22H19F2N5O — CID 148950124

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

8-(6-ethyl-4-fluoro-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 148950124) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is 8-(6-ethyl-4-fluoro-3-pyridinyl)-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-(6-ethyl-4-fluoro-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• PubChem CID: 148950124
• Molecular Formula: C22H19F2N5O
• Molecular Weight: 407.42 g/mol
• Exact Mass: 407.16
• IUPAC Name: 8-(6-ethyl-4-fluoro-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
• SMILES: CCc1cc(F)c(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
• InChI: InChI=1S/C22H19F2N5O/c1-2-13-9-19(24)16(10-25-13)17-11-26-21(29-12-27-28-22(17)29)6-3-14-15-7-8-30-20(15)5-4-18(14)23/h4-5,9-12H,2-3,6-8H2,1H3
• InChIKey: PPTYVYSQDXNPIC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 65.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.42
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-(6-ethyl-4-fluoro-3-pyridinyl)-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-(6-ethyl-4-fluoro-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 148950124) is 8-(6-ethyl-4-fluoro-3-pyridinyl)-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-(6-ethyl-4-fluoro-3-pyridinyl)-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-(6-ethyl-4-fluoro-3-pyridinyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is CCc1cc(F)c(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)cn1.

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

The InChIKey is PPTYVYSQDXNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c1-2-13-9-19(24)16(10-25-13)17-11-26-21(29-12-27-28-22(17)29)6-3-14-15-7-8-30-20(15)5-4-18(14)23/h4-5,9-12H,2-3,6-8H2,1H3.

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

8-(6-ethyl-4-fluoro-3-pyridinyl)-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 407.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-ethyl-4-fluoro-3-pyridinyl)-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 148950124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).