5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid

C50H58F2N10O9 — CID 161174029

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid (PubChem CID 161174029) has the molecular formula C50H58F2N10O9 and a molecular weight of 981.07 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid.

Molecular Properties

• Compound Name: 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid
• PubChem CID: 161174029
• Molecular Formula: C50H58F2N10O9
• Molecular Weight: 981.07 g/mol
• Exact Mass: 980.44
• IUPAC Name: 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid
• SMILES: COCCOCC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COCCOCC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCNCC3)c3nncn13)CCO2
• InChI: InChI=1S/C25H28FN5O4.C20H20FN5O.C5H10O4/c1-33-12-13-34-15-24(32)30-9-6-17(7-10-30)20-14-27-23(31-16-28-29-25(20)31)5-2-18-19-8-11-35-22(19)4-3-21(18)26;21-17-2-3-18-15(7-10-27-18)14(17)1-4-19-23-11-16(13-5-8-22-9-6-13)20-25-24-12-26(19)20;1-8-2-3-9-4-5(6)7/h3-4,6,14,16H,2,5,7-13,15H2,1H3;2-3,5,11-12,22H,1,4,6-10H2;2-4H2,1H3,(H,6,7)
• InChIKey: UROGPYFZQUAKTR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 211.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.07
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid?

The IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid (CID 161174029) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid.

What is the SMILES notation for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid?

The canonical SMILES for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid is COCCOCC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COCCOCC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCNCC3)c3nncn13)CCO2.

What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid?

The InChIKey is UROGPYFZQUAKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4.C20H20FN5O.C5H10O4/c1-33-12-13-34-15-24(32)30-9-6-17(7-10-30)20-14-27-23(31-16-28-29-25(20)31)5-2-18-19-8-11-35-22(19)4-3-21(18)26;21-17-2-3-18-15(7-10-27-18)14(17)1-4-19-23-11-16(13-5-8-22-9-6-13)20-25-24-12-26(19)20;1-8-2-3-9-4-5(6)7/h3-4,6,14,16H,2,5,7-13,15H2,1H3;2-3,5,11-12,22H,1,4,6-10H2;2-4H2,1H3,(H,6,7).

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

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid has a molecular weight of 981.07 g/mol, XLogP of 4.36, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;1-[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]-2-(2-methoxyethoxy)ethanone;2-(2-methoxyethoxy)acetic acid is sourced from PubChem (CID 161174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).