2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole

C91H89F5N18 — CID 158635730

About 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole

2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole (PubChem CID 158635730) has the molecular formula C91H89F5N18 and a molecular weight of 1529.83 g/mol. Its IUPAC name is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole.

Molecular Properties

• Compound Name: 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole
• PubChem CID: 158635730
• Molecular Formula: C91H89F5N18
• Molecular Weight: 1529.83 g/mol
• Exact Mass: 1528.74
• IUPAC Name: 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole
• SMILES: Fc1cc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4CCCN4)nc2-3)ccc1-c1nc([C@@H]2CCCN2)[nH]c1CCC(F)(F)F.Fc1cc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc2-3)ccc1-c1cnc([C@@H]2C[C@H]3C[C@H]3N2)[nH]1.c1cc(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3)[nH]2)ccc1-c1ccc2c(ccc3[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc32)c1
• InChI: InChI=1S/C31H32F4N6.C30H29FN6.C30H28N6/c32-22-16-18(6-9-21(22)28-24(11-12-31(33,34)35)39-30(41-28)26-4-2-14-37-26)17-5-8-20-19(15-17)7-10-23-27(20)40-29(38-23)25-3-1-13-36-25;31-21-8-15(2-5-20(21)27-13-32-29(36-27)25-11-17-9-23(17)33-25)14-1-4-19-16(7-14)3-6-22-28(19)37-30(35-22)26-12-18-10-24(18)34-26;1-3-16(27-14-31-29(35-27)25-12-19-10-23(19)32-25)4-2-15(1)17-5-7-21-18(9-17)6-8-22-28(21)36-30(34-22)26-13-20-11-24(20)33-26/h5-6,8-9,15-16,25-26,36-37H,1-4,7,10-14H2,(H,38,40)(H,39,41);1-2,4-5,7-8,13,17-18,23-26,33-34H,3,6,9-12H2,(H,32,36)(H,35,37);1-9,14,19-20,23-26,32-33H,10-13H2,(H,31,35)(H,34,36)/t25-,26-;17-,18-,23-,24-,25+,26+;19-,20-,23-,24-,25+,26+/m011/s1
• InChIKey: HZTCJMWSZUWJMY-LPRXBXEMSA-N
• XLogP: 17.55
• TPSA: 244.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.83
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole?

The IUPAC name of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole (CID 158635730) is 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole.

What is the SMILES notation for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole?

The canonical SMILES for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole is Fc1cc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4CCCN4)nc2-3)ccc1-c1nc([C@@H]2CCCN2)[nH]c1CCC(F)(F)F.Fc1cc(-c2ccc3c(c2)CCc2[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc2-3)ccc1-c1cnc([C@@H]2C[C@H]3C[C@H]3N2)[nH]1.c1cc(-c2cnc([C@@H]3C[C@H]4C[C@H]4N3)[nH]2)ccc1-c1ccc2c(ccc3[nH]c([C@@H]4C[C@H]5C[C@H]5N4)nc32)c1.

What is the InChIKey of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole?

The InChIKey is HZTCJMWSZUWJMY-LPRXBXEMSA-N. The full InChI is InChI=1S/C31H32F4N6.C30H29FN6.C30H28N6/c32-22-16-18(6-9-21(22)28-24(11-12-31(33,34)35)39-30(41-28)26-4-2-14-37-26)17-5-8-20-19(15-17)7-10-23-27(20)40-29(38-23)25-3-1-13-36-25;31-21-8-15(2-5-20(21)27-13-32-29(36-27)25-11-17-9-23(17)33-25)14-1-4-19-16(7-14)3-6-22-28(19)37-30(35-22)26-12-18-10-24(18)34-26;1-3-16(27-14-31-29(35-27)25-12-19-10-23(19)32-25)4-2-15(1)17-5-7-21-18(9-17)6-8-22-28(21)36-30(34-22)26-13-20-11-24(20)33-26/h5-6,8-9,15-16,25-26,36-37H,1-4,7,10-14H2,(H,38,40)(H,39,41);1-2,4-5,7-8,13,17-18,23-26,33-34H,3,6,9-12H2,(H,32,36)(H,35,37);1-9,14,19-20,23-26,32-33H,10-13H2,(H,31,35)(H,34,36)/t25-,26-;17-,18-,23-,24-,25+,26+;19-,20-,23-,24-,25+,26+/m011/s1.

What are the key properties of 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole?

2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole has a molecular weight of 1529.83 g/mol, XLogP of 17.55, 14 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazole;2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-7-[4-[2-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazole;7-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-5-(3,3,3-trifluoropropyl)-1H-imidazol-4-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole is sourced from PubChem (CID 158635730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).