5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

C123H138F5N27O9 — CID 157259259

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (PubChem CID 157259259) has the molecular formula C123H138F5N27O9 and a molecular weight of 2233.63 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
• PubChem CID: 157259259
• Molecular Formula: C123H138F5N27O9
• Molecular Weight: 2233.63 g/mol
• Exact Mass: 2232.11
• IUPAC Name: 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
• SMILES: CN1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CCC(C(=O)N2CCC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(C1CCN(C2CCOCC2)CC1)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C32H39FN6O3.C28H33FN6O2.C21H20FN5O2.C21H24FN5O.C21H22FN5O/c33-28-4-5-29-26(12-19-42-29)25(28)3-6-30-34-20-27(31-36-35-21-39(30)31)22-2-1-13-38(16-7-22)32(40)23-8-14-37(15-9-23)24-10-17-41-18-11-24;1-33-13-8-20(9-14-33)28(36)34-12-2-3-19(10-15-34)23-17-30-26(35-18-31-32-27(23)35)7-4-21-22-11-16-37-25(22)6-5-24(21)29;1-26-8-6-13(10-20(26)28)16-11-23-19(27-12-24-25-21(16)27)5-2-14-15-7-9-29-18(15)4-3-17(14)22;2*1-26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-28-19(16)4-3-18(15)22/h2,4-5,20-21,23-24H,1,3,6-19H2;3,5-6,17-18,20H,2,4,7-16H2,1H3;3-4,10-12H,2,5-9H2,1H3;3-4,12-14H,2,5-11H2,1H3;3-4,6,12-13H,2,5,7-11H2,1H3
• InChIKey: AXGOMAFFWJUNFJ-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 344.67 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.63
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (CID 157259259) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

What is the SMILES notation for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The canonical SMILES for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is CN1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN1CCC(C(=O)N2CCC=C(c3cnc(CCc4c(F)ccc5c4CCO5)n4cnnc34)CC2)CC1.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)=CC1=O.CN1CCC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(C1CCN(C2CCOCC2)CC1)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

The InChIKey is AXGOMAFFWJUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN6O3.C28H33FN6O2.C21H20FN5O2.C21H24FN5O.C21H22FN5O/c33-28-4-5-29-26(12-19-42-29)25(28)3-6-30-34-20-27(31-36-35-21-39(30)31)22-2-1-13-38(16-7-22)32(40)23-8-14-37(15-9-23)24-10-17-41-18-11-24;1-33-13-8-20(9-14-33)28(36)34-12-2-3-19(10-15-34)23-17-30-26(35-18-31-32-27(23)35)7-4-21-22-11-16-37-25(22)6-5-24(21)29;1-26-8-6-13(10-20(26)28)16-11-23-19(27-12-24-25-21(16)27)5-2-14-15-7-9-29-18(15)4-3-17(14)22;2*1-26-9-6-14(7-10-26)17-12-23-20(27-13-24-25-21(17)27)5-2-15-16-8-11-28-19(16)4-3-18(15)22/h2,4-5,20-21,23-24H,1,3,6-19H2;3,5-6,17-18,20H,2,4,7-16H2,1H3;3-4,10-12H,2,5-9H2,1H3;3-4,12-14H,2,5-11H2,1H3;3-4,6,12-13H,2,5,7-11H2,1H3.

What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone has a molecular weight of 2233.63 g/mol, XLogP of 14.94, 23 rotatable bonds, 0 hydrogen bond donors, and 33 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-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-methylpiperidin-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine;4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-1-methyl-2,3-dihydropyridin-6-one;[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-2,3,6,7-tetrahydroazepin-1-yl]-(1-methylpiperidin-4-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]-2,3,6,7-tetrahydroazepin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 157259259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).