7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole

C173H178F6N28O2 — CID 159412391

IUPAC7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.FC1(F)CC[C@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC(F)(F)CN7)nc65)c4)cc3)[nH]2)C1.FC1(F)CN[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)ccc43)[nH]2)C1.c1cc(-c2cnc(C3CCCC3)[nH]2)ccc1-c1ccc2c(c1)CCCCc1[nH]c([C@@H]3CCCN3)nc1-2.c1cc2c(ccc3[nH]c(C4CCCC4)nc32)cc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4)nc32)c1
InChIInChI=1S/C53H62N8O2.C31H29N5.C31H35N5.C29H25F4N5.C29H27F2N5/c1-5-58(6-2)48(38-18-11-9-12-19-38)52(62)60-32-16-24-45(60)50-54-35-44(56-50)37-28-26-36(27-29-37)40-30-31-42-41(34-40)22-15-23-43-47(42)57-51(55-43)46-25-17-33-61(46)53(63)49(59(7-3)8-4)39-20-13-10-14-21-39;1-2-5-18(4-1)30-33-25-13-9-21-16-19(7-11-23(21)28(25)35-30)20-8-12-24-22(17-20)10-14-26-29(24)36-31(34-26)27-6-3-15-32-27;1-2-7-22(6-1)30-33-19-28(35-30)21-13-11-20(12-14-21)23-15-16-25-24(18-23)8-3-4-9-26-29(25)36-31(34-26)27-10-5-17-32-27;30-28(31)10-9-20(12-28)26-34-14-24(37-26)17-3-1-16(2-4-17)18-5-7-21-19(11-18)6-8-22-25(21)38-27(36-22)23-13-29(32,33)15-35-23;30-29(31)14-24(33-16-29)28-34-23-12-10-21-13-20(9-11-22(21)26(23)36-28)17-5-7-18(8-6-17)25-15-32-27(35-25)19-3-1-2-4-19/h9-14,18-21,26-31,34-35,45-46,48-49H,5-8,15-17,22-25,32-33H2,1-4H3,(H,54,56)(H,55,57);7-14,16-18,27,32H,1-6,15H2,(H,33,35)(H,34,36);11-16,18-19,22,27,32H,1-10,17H2,(H,33,35)(H,34,36);1-8,11,14,20,23,35H,9-10,12-13,15H2,(H,34,37)(H,36,38);5-13,15,19,24,33H,1-4,14,16H2,(H,32,35)(H,34,36)/t45-,46-,48+,49+;2*27-;20-,23-;24-/m00000/s1
InChIKeyLOSUEUDGGWMTAF-HOUCLKRBSA-N
MW2795.51 g/mol
LogP39.15
Rot. Bonds29

About 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole

7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole (PubChem CID 159412391) has the molecular formula C173H178F6N28O2 and a molecular weight of 2795.51 g/mol. Its IUPAC name is 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole.

Molecular Properties

Compound Name7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole
PubChem CID159412391
Molecular FormulaC173H178F6N28O2
Molecular Weight2795.51 g/mol
Exact Mass2793.46
IUPAC Name7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.FC1(F)CC[C@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC(F)(F)CN7)nc65)c4)cc3)[nH]2)C1.FC1(F)CN[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)ccc43)[nH]2)C1.c1cc(-c2cnc(C3CCCC3)[nH]2)ccc1-c1ccc2c(c1)CCCCc1[nH]c([C@@H]3CCCN3)nc1-2.c1cc2c(ccc3[nH]c(C4CCCC4)nc32)cc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4)nc32)c1
InChIInChI=1S/C53H62N8O2.C31H29N5.C31H35N5.C29H25F4N5.C29H27F2N5/c1-5-58(6-2)48(38-18-11-9-12-19-38)52(62)60-32-16-24-45(60)50-54-35-44(56-50)37-28-26-36(27-29-37)40-30-31-42-41(34-40)22-15-23-43-47(42)57-51(55-43)46-25-17-33-61(46)53(63)49(59(7-3)8-4)39-20-13-10-14-21-39;1-2-5-18(4-1)30-33-25-13-9-21-16-19(7-11-23(21)28(25)35-30)20-8-12-24-22(17-20)10-14-26-29(24)36-31(34-26)27-6-3-15-32-27;1-2-7-22(6-1)30-33-19-28(35-30)21-13-11-20(12-14-21)23-15-16-25-24(18-23)8-3-4-9-26-29(25)36-31(34-26)27-10-5-17-32-27;30-28(31)10-9-20(12-28)26-34-14-24(37-26)17-3-1-16(2-4-17)18-5-7-21-19(11-18)6-8-22-25(21)38-27(36-22)23-13-29(32,33)15-35-23;30-29(31)14-24(33-16-29)28-34-23-12-10-21-13-20(9-11-22(21)26(23)36-28)17-5-7-18(8-6-17)25-15-32-27(35-25)19-3-1-2-4-19/h9-14,18-21,26-31,34-35,45-46,48-49H,5-8,15-17,22-25,32-33H2,1-4H3,(H,54,56)(H,55,57);7-14,16-18,27,32H,1-6,15H2,(H,33,35)(H,34,36);11-16,18-19,22,27,32H,1-10,17H2,(H,33,35)(H,34,36);1-8,11,14,20,23,35H,9-10,12-13,15H2,(H,34,37)(H,36,38);5-13,15,19,24,33H,1-4,14,16H2,(H,32,35)(H,34,36)/t45-,46-,48+,49+;2*27-;20-,23-;24-/m00000/s1
InChIKeyLOSUEUDGGWMTAF-HOUCLKRBSA-N
XLogP39.15
TPSA382.02 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002795.51
LogP ≤ 539.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

7-[4-(2-cyclopentyl-1H-imidazol-5-yl)-3-fluorophenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)-3-fluorophenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole;7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazole;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazole
CID 157397000
(2R)-2-(diethylamino)-N-[[5-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]-N-(2,2-difluorobut-3-enyl)-2-phenylacetamide
CID 143849386
(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
CID 70985831
(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 143849208
(2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
CID 67477126
(2S)-2-(diethylamino)-1-[(2S)-2-[2-[4-[2-[(5R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3,3-dimethyl-1,3-azasilolidin-5-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-5-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71538965
2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 70986237
[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
CID 67146420
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67477045
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 59347669
(2R)-2-(diethylamino)-1-[2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 143630134
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 86578713

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The IUPAC name of 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole (CID 159412391) is 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole.
What is the SMILES notation for 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The canonical SMILES for 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.FC1(F)CC[C@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC(F)(F)CN7)nc65)c4)cc3)[nH]2)C1.FC1(F)CN[C@H](c2nc3c(ccc4cc(-c5ccc(-c6cnc(C7CCCC7)[nH]6)cc5)ccc43)[nH]2)C1.c1cc(-c2cnc(C3CCCC3)[nH]2)ccc1-c1ccc2c(c1)CCCCc1[nH]c([C@@H]3CCCN3)nc1-2.c1cc2c(ccc3[nH]c(C4CCCC4)nc32)cc1-c1ccc2c(ccc3[nH]c([C@@H]4CCCN4)nc32)c1.
What is the InChIKey of 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
The InChIKey is LOSUEUDGGWMTAF-HOUCLKRBSA-N. The full InChI is InChI=1S/C53H62N8O2.C31H29N5.C31H35N5.C29H25F4N5.C29H27F2N5/c1-5-58(6-2)48(38-18-11-9-12-19-38)52(62)60-32-16-24-45(60)50-54-35-44(56-50)37-28-26-36(27-29-37)40-30-31-42-41(34-40)22-15-23-43-47(42)57-51(55-43)46-25-17-33-61(46)53(63)49(59(7-3)8-4)39-20-13-10-14-21-39;1-2-5-18(4-1)30-33-25-13-9-21-16-19(7-11-23(21)28(25)35-30)20-8-12-24-22(17-20)10-14-26-29(24)36-31(34-26)27-6-3-15-32-27;1-2-7-22(6-1)30-33-19-28(35-30)21-13-11-20(12-14-21)23-15-16-25-24(18-23)8-3-4-9-26-29(25)36-31(34-26)27-10-5-17-32-27;30-28(31)10-9-20(12-28)26-34-14-24(37-26)17-3-1-16(2-4-17)18-5-7-21-19(11-18)6-8-22-25(21)38-27(36-22)23-13-29(32,33)15-35-23;30-29(31)14-24(33-16-29)28-34-23-12-10-21-13-20(9-11-22(21)26(23)36-28)17-5-7-18(8-6-17)25-15-32-27(35-25)19-3-1-2-4-19/h9-14,18-21,26-31,34-35,45-46,48-49H,5-8,15-17,22-25,32-33H2,1-4H3,(H,54,56)(H,55,57);7-14,16-18,27,32H,1-6,15H2,(H,33,35)(H,34,36);11-16,18-19,22,27,32H,1-10,17H2,(H,33,35)(H,34,36);1-8,11,14,20,23,35H,9-10,12-13,15H2,(H,34,37)(H,36,38);5-13,15,19,24,33H,1-4,14,16H2,(H,32,35)(H,34,36)/t45-,46-,48+,49+;2*27-;20-,23-;24-/m00000/s1.
What are the key properties of 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole?
7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole has a molecular weight of 2795.51 g/mol, XLogP of 39.15, 29 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole is sourced from PubChem (CID 159412391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).