cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate

C115H123F5N24O12S — CID 157371931

About cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate

cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate (PubChem CID 157371931) has the molecular formula C115H123F5N24O12S and a molecular weight of 2160.46 g/mol. Its IUPAC name is cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate.

Molecular Properties

• Compound Name: cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate
• PubChem CID: 157371931
• Molecular Formula: C115H123F5N24O12S
• Molecular Weight: 2160.46 g/mol
• Exact Mass: 2158.94
• IUPAC Name: cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate
• SMILES: CC(C)S(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CC1(C)CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CCO1.CCC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COC(=O)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
• InChI: InChI=1S/C24H24FN5O2.C23H26FN5O3S.C23H24FN5O3.C23H24FN5O2.C22H25FN4O2/c25-20-4-5-21-18(9-12-32-21)17(20)3-6-22-26-13-19(23-28-27-14-30(22)23)15-7-10-29(11-8-15)24(31)16-1-2-16;1-15(2)33(30,31)28-10-7-16(8-11-28)19-13-25-22(29-14-26-27-23(19)29)6-3-17-18-9-12-32-21(18)5-4-20(17)24;1-31-23(30)28-10-2-3-15(8-11-28)18-13-25-21(29-14-26-27-22(18)29)7-4-16-17-9-12-32-20(17)6-5-19(16)24;1-2-22(30)28-10-7-15(8-11-28)18-13-25-21(29-14-26-27-23(18)29)6-3-16-17-9-12-31-20(17)5-4-19(16)24;1-22(2)11-14(7-10-29-22)17-12-24-20(27-13-25-26-21(17)27)6-3-15-16-8-9-28-19(16)5-4-18(15)23/h4-5,7,13-14,16H,1-3,6,8-12H2;4-5,7,13-15H,3,6,8-12H2,1-2H3;3,5-6,13-14H,2,4,7-12H2,1H3;4-5,7,13-14H,2-3,6,8-12H2,1H3;4-5,12-14H,3,6-11H2,1-2H3
• InChIKey: BJWGUNAUUOBSKB-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 378.32 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2160.46
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate?

The IUPAC name of cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate (CID 157371931) is cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate.

What is the SMILES notation for cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate?

The canonical SMILES for cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate is CC(C)S(=O)(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CC1(C)CC(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CCO1.CCC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.COC(=O)N1CCC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(C1CC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.

What is the InChIKey of cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate?

The InChIKey is BJWGUNAUUOBSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.C23H26FN5O3S.C23H24FN5O3.C23H24FN5O2.C22H25FN4O2/c25-20-4-5-21-18(9-12-32-21)17(20)3-6-22-26-13-19(23-28-27-14-30(22)23)15-7-10-29(11-8-15)24(31)16-1-2-16;1-15(2)33(30,31)28-10-7-16(8-11-28)19-13-25-22(29-14-26-27-23(19)29)6-3-17-18-9-12-32-21(18)5-4-20(17)24;1-31-23(30)28-10-2-3-15(8-11-28)18-13-25-21(29-14-26-27-22(18)29)7-4-16-17-9-12-32-20(17)6-5-19(16)24;1-2-22(30)28-10-7-15(8-11-28)18-13-25-21(29-14-26-27-23(18)29)6-3-16-17-9-12-31-20(17)5-4-19(16)24;1-22(2)11-14(7-10-29-22)17-12-24-20(27-13-25-26-21(17)27)6-3-15-16-8-9-28-19(16)5-4-18(15)23/h4-5,7,13-14,16H,1-3,6,8-12H2;4-5,7,13-15H,3,6,8-12H2,1-2H3;3,5-6,13-14H,2,4,7-12H2,1H3;4-5,7,13-14H,2-3,6,8-12H2,1H3;4-5,12-14H,3,6-11H2,1-2H3.

What are the key properties of cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate?

cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate has a molecular weight of 2160.46 g/mol, XLogP of 15.71, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[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]methanone;8-(2,2-dimethyloxan-4-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridin-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]propan-1-one;methyl 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-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 157371931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).