5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane

C57H58F8N12O5 — CID 165109173

About 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane

5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane (PubChem CID 165109173) has the molecular formula C57H58F8N12O5 and a molecular weight of 1143.15 g/mol. Its IUPAC name is 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane.

Molecular Properties

• Compound Name: 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane
• PubChem CID: 165109173
• Molecular Formula: C57H58F8N12O5
• Molecular Weight: 1143.15 g/mol
• Exact Mass: 1142.45
• IUPAC Name: 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane
• SMILES: C.CC(C)(C)c1cc(CNCC(F)(F)F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(=O)O)c23)cn1.CC(C)(C)c1cc2c(cn1)-c1cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c13)C(=O)N(CC(F)(F)F)C2
• InChI: InChI=1S/C28H28F4N6O3.C28H26F4N6O2.CH4/c1-27(2,3)22-8-15(9-33-13-28(30,31)32)17(10-34-22)19-12-36-26(38-14-37-23(24(19)38)25(39)40)35-11-18-16-6-7-41-21(16)5-4-20(18)29;1-27(2,3)22-8-15-12-37(13-28(30,31)32)25(39)23-24-19(17(15)9-33-22)11-35-26(38(24)14-36-23)34-10-18-16-6-7-40-21(16)5-4-20(18)29;/h4-5,8,10,12,14,33H,6-7,9,11,13H2,1-3H3,(H,35,36)(H,39,40);4-5,8-9,11,14H,6-7,10,12-13H2,1-3H3,(H,34,35);1H4
• InChIKey: ZQTWEFMYMATLMF-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 198.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.15
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane?

The IUPAC name of 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane (CID 165109173) is 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane.

What is the SMILES notation for 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane?

The canonical SMILES for 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane is C.CC(C)(C)c1cc(CNCC(F)(F)F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(=O)O)c23)cn1.CC(C)(C)c1cc2c(cn1)-c1cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c13)C(=O)N(CC(F)(F)F)C2.

What is the InChIKey of 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane?

The InChIKey is ZQTWEFMYMATLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3.C28H26F4N6O2.CH4/c1-27(2,3)22-8-15(9-33-13-28(30,31)32)17(10-34-22)19-12-36-26(38-14-37-23(24(19)38)25(39)40)35-11-18-16-6-7-41-21(16)5-4-20(18)29;1-27(2,3)22-8-15-12-37(13-28(30,31)32)25(39)23-24-19(17(15)9-33-22)11-35-26(38(24)14-36-23)34-10-18-16-6-7-40-21(16)5-4-20(18)29;/h4-5,8,10,12,14,33H,6-7,9,11,13H2,1-3H3,(H,35,36)(H,39,40);4-5,8-9,11,14H,6-7,10,12-13H2,1-3H3,(H,34,35);1H4.

What are the key properties of 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane?

5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane has a molecular weight of 1143.15 g/mol, XLogP of 11.05, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane is sourced from PubChem (CID 165109173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).