(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane
C103H127BBrF4N13O6S2 — CID 158541388
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane
SMILESCC[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.CC[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.CC[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C.S.S
InChIInChI=1S/C48H55F2N7O2.C29H30BrF2N3O.C26H38BN3O3.2H2S/c1-7-32(25(2)3)45(58)57-31-12-8-30(18-31)42(57)44-53-37-15-11-28(21-38(37)54-44)27-9-13-33-34-14-10-29(20-36(34)48(49,50)35(33)19-27)39-23-52-43(55-39)40-22-47(16-17-47)24-56(40)46(59)41(51-6)26(4)5;1-4-19(16(2)3)27(36)35-15-28(9-10-28)13-25(35)26-33-14-24(34-26)17-5-7-20-21-8-6-18(30)12-23(21)29(31,32)22(20)11-17;1-8-19(15(2)3)24(31)30-18-11-9-16(13-18)22(30)23-28-20-12-10-17(14-21(20)29-23)27-32-25(4,5)26(6,7)33-27;;/h9-11,13-15,19-21,23,25-26,30-32,40-42,51H,7-8,12,16-18,22,24H2,1-6H3,(H,52,55)(H,53,54);5-8,11-12,14,16,19,25H,4,9-10,13,15H2,1-3H3,(H,33,34);10,12,14-16,18-19,22H,8-9,11,13H2,1-7H3,(H,28,29);2*1H2/t30-,31+,32-,40-,41-,42-;19-,25-;16-,18+,19-,22-;;/m000../s1
InChIKeyHOOFBMDEMHKJTK-VDSLEEDUSA-N
MW1874.08 g/mol
LogP22.29
Rot. Bonds20
About (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane
(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane (PubChem CID 158541388) has the molecular formula C103H127BBrF4N13O6S2 and a molecular weight of 1874.08 g/mol. Its IUPAC name is (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane.
Molecular Properties
| Compound Name | (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane |
|---|---|
| PubChem CID | 158541388 |
| Molecular Formula | C103H127BBrF4N13O6S2 |
| Molecular Weight | 1874.08 g/mol |
| Exact Mass | 1871.87 |
| IUPAC Name | (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane |
| SMILES | CC[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.CC[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.CC[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C.S.S |
| InChI | InChI=1S/C48H55F2N7O2.C29H30BrF2N3O.C26H38BN3O3.2H2S/c1-7-32(25(2)3)45(58)57-31-12-8-30(18-31)42(57)44-53-37-15-11-28(21-38(37)54-44)27-9-13-33-34-14-10-29(20-36(34)48(49,50)35(33)19-27)39-23-52-43(55-39)40-22-47(16-17-47)24-56(40)46(59)41(51-6)26(4)5;1-4-19(16(2)3)27(36)35-15-28(9-10-28)13-25(35)26-33-14-24(34-26)17-5-7-20-21-8-6-18(30)12-23(21)29(31,32)22(20)11-17;1-8-19(15(2)3)24(31)30-18-11-9-16(13-18)22(30)23-28-20-12-10-17(14-21(20)29-23)27-32-25(4,5)26(6,7)33-27;;/h9-11,13-15,19-21,23,25-26,30-32,40-42,51H,7-8,12,16-18,22,24H2,1-6H3,(H,52,55)(H,53,54);5-8,11-12,14,16,19,25H,4,9-10,13,15H2,1-3H3,(H,33,34);10,12,14-16,18-19,22H,8-9,11,13H2,1-7H3,(H,28,29);2*1H2/t30-,31+,32-,40-,41-,42-;19-,25-;16-,18+,19-,22-;;/m000../s1 |
| InChIKey | HOOFBMDEMHKJTK-VDSLEEDUSA-N |
| XLogP | 22.29 |
| TPSA | 226.45 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1874.08 |
| LogP ≤ 5 | 22.29 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane?
The IUPAC name of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane (CID 158541388) is (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane.
What is the SMILES notation for (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane?
The canonical SMILES for (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane is CC[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1)C(C)C.CC[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(-c3ccc4c(c3)C(F)(F)c3cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC)C(C)C)[nH]5)ccc3-4)cc2[nH]1)C(C)C.CC[C@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2[nH]1)C(C)C.S.S.
What is the InChIKey of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane?
The InChIKey is HOOFBMDEMHKJTK-VDSLEEDUSA-N. The full InChI is InChI=1S/C48H55F2N7O2.C29H30BrF2N3O.C26H38BN3O3.2H2S/c1-7-32(25(2)3)45(58)57-31-12-8-30(18-31)42(57)44-53-37-15-11-28(21-38(37)54-44)27-9-13-33-34-14-10-29(20-36(34)48(49,50)35(33)19-27)39-23-52-43(55-39)40-22-47(16-17-47)24-56(40)46(59)41(51-6)26(4)5;1-4-19(16(2)3)27(36)35-15-28(9-10-28)13-25(35)26-33-14-24(34-26)17-5-7-20-21-8-6-18(30)12-23(21)29(31,32)22(20)11-17;1-8-19(15(2)3)24(31)30-18-11-9-16(13-18)22(30)23-28-20-12-10-17(14-21(20)29-23)27-32-25(4,5)26(6,7)33-27;;/h9-11,13-15,19-21,23,25-26,30-32,40-42,51H,7-8,12,16-18,22,24H2,1-6H3,(H,52,55)(H,53,54);5-8,11-12,14,16,19,25H,4,9-10,13,15H2,1-3H3,(H,33,34);10,12,14-16,18-19,22H,8-9,11,13H2,1-7H3,(H,28,29);2*1H2/t30-,31+,32-,40-,41-,42-;19-,25-;16-,18+,19-,22-;;/m000../s1.
What are the key properties of (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane?
(2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane has a molecular weight of 1874.08 g/mol, XLogP of 22.29, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(6S)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-2-ethyl-3-methylbutan-1-one;(2S)-1-[(1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-3-methyl-2-(methylamino)butanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-ethyl-3-methylbutan-1-one;(2S)-2-ethyl-3-methyl-1-[(1R,3S,4S)-3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]butan-1-one;sulfane is sourced from PubChem (CID 158541388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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