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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid

C52H60F2N12O5 — CID 159017089

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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid (PubChem CID 159017089) has the molecular formula C52H60F2N12O5 and a molecular weight of 971.13 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid
• PubChem CID: 159017089
• Molecular Formula: C52H60F2N12O5
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.48
• 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid
• SMILES: Fc1ccc2c(c1CCc1ncc(C3=CCNCC3)c3nncn13)CCO2.O=C(CN1CCCC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(O)CN1CCCC1
• InChI: InChI=1S/C26H29FN6O2.C20H20FN5O.C6H11NO2/c27-22-4-5-23-20(9-14-35-23)19(22)3-6-24-28-15-21(26-30-29-17-33(24)26)18-7-12-32(13-8-18)25(34)16-31-10-1-2-11-31;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;8-6(9)5-7-3-1-2-4-7/h4-5,7,15,17H,1-3,6,8-14,16H2;2-3,5,11-12,22H,1,4,6-10H2;1-5H2,(H,8,9)
• InChIKey: JTFNOUARBGJHSD-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 180.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid (CID 159017089) 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid is Fc1ccc2c(c1CCc1ncc(C3=CCNCC3)c3nncn13)CCO2.O=C(CN1CCCC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(O)CN1CCCC1.

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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid?

The InChIKey is JTFNOUARBGJHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2.C20H20FN5O.C6H11NO2/c27-22-4-5-23-20(9-14-35-23)19(22)3-6-24-28-15-21(26-30-29-17-33(24)26)18-7-12-32(13-8-18)25(34)16-31-10-1-2-11-31;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;8-6(9)5-7-3-1-2-4-7/h4-5,7,15,17H,1-3,6,8-14,16H2;2-3,5,11-12,22H,1,4,6-10H2;1-5H2,(H,8,9).

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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid has a molecular weight of 971.13 g/mol, XLogP of 5.22, 12 rotatable bonds, 2 hydrogen bond donors, and 15 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-pyrrolidin-1-ylethanone;2-pyrrolidin-1-ylacetic acid is sourced from PubChem (CID 159017089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).