4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

C167H153Cl4F4N23O22 — CID 159329912

IUPAC4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESCC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6nccc(=O)[nH]6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C(=O)NC)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C(C)(CO)CO)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C29H31ClN2O5.C29H24F2N4O4.C28H25ClN4O3.C27H24ClN5O3.C27H26ClN3O4.C27H23F2N5O3/c1-3-25-27(35)26(14-36-25)37-28-31-23-12-21(22(30)13-24(23)32-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)29(2,15-33)16-34;1-2-21-27(37)22(14-38-21)39-29-33-20-13-19(30)24(25(31)26(20)35-29)17-7-3-15(4-8-17)16-5-9-18(10-6-16)28-32-12-11-23(36)34-28;1-2-25-27(34)26(16-35-25)36-28-31-23-14-21(22(29)15-24(23)32-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)33-13-3-12-30-33;1-2-24-26(34)25(15-35-24)36-27-30-22-13-20(21(28)14-23(22)31-27)18-5-3-16(4-6-18)17-7-9-19(10-8-17)33-12-11-29-32-33;1-3-23-25(32)24(14-34-23)35-27-30-21-12-19(20(28)13-22(21)31-27)17-8-4-15(5-9-17)16-6-10-18(11-7-16)26(33)29-2;1-2-21-26(35)22(14-36-21)37-27-31-20-13-19(28)23(24(29)25(20)32-27)17-5-3-15(4-6-17)16-7-9-18(10-8-16)34-12-11-30-33-34/h4-13,25-27,33-35H,3,14-16H2,1-2H3,(H,31,32);3-13,21-22,27,37H,2,14H2,1H3,(H,33,35)(H,32,34,36);3-15,25-27,34H,2,16H2,1H3,(H,31,32);3-14,24-26,34H,2,15H2,1H3,(H,30,31);4-13,23-25,32H,3,14H2,1-2H3,(H,29,33)(H,30,31);3-13,21-22,26,35H,2,14H2,1H3,(H,31,32)/t25-,26-,27-;21-,22-,27-;25-,26-,27-;24-,25-,26-;23-,24-,25-;21-,22-,26-/m111111/s1
InChIKeyLEVPUGYKKTUPLL-AQPYGPDCSA-N
MW3052.00 g/mol
LogP29.75
Rot. Bonds38

About 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 159329912) has the molecular formula C167H153Cl4F4N23O22 and a molecular weight of 3052.00 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
PubChem CID159329912
Molecular FormulaC167H153Cl4F4N23O22
Molecular Weight3052.00 g/mol
Exact Mass3048.03
IUPAC Name4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESCC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6nccc(=O)[nH]6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C(=O)NC)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C(C)(CO)CO)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C29H31ClN2O5.C29H24F2N4O4.C28H25ClN4O3.C27H24ClN5O3.C27H26ClN3O4.C27H23F2N5O3/c1-3-25-27(35)26(14-36-25)37-28-31-23-12-21(22(30)13-24(23)32-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)29(2,15-33)16-34;1-2-21-27(37)22(14-38-21)39-29-33-20-13-19(30)24(25(31)26(20)35-29)17-7-3-15(4-8-17)16-5-9-18(10-6-16)28-32-12-11-23(36)34-28;1-2-25-27(34)26(16-35-25)36-28-31-23-14-21(22(29)15-24(23)32-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)33-13-3-12-30-33;1-2-24-26(34)25(15-35-24)36-27-30-22-13-20(21(28)14-23(22)31-27)18-5-3-16(4-6-18)17-7-9-19(10-8-17)33-12-11-29-32-33;1-3-23-25(32)24(14-34-23)35-27-30-21-12-19(20(28)13-22(21)31-27)17-8-4-15(5-9-17)16-6-10-18(11-7-16)26(33)29-2;1-2-21-26(35)22(14-36-21)37-27-31-20-13-19(28)23(24(29)25(20)32-27)17-5-3-15(4-6-17)16-7-9-18(10-8-16)34-12-11-30-33-34/h4-13,25-27,33-35H,3,14-16H2,1-2H3,(H,31,32);3-13,21-22,27,37H,2,14H2,1H3,(H,33,35)(H,32,34,36);3-15,25-27,34H,2,16H2,1H3,(H,31,32);3-14,24-26,34H,2,15H2,1H3,(H,30,31);4-13,23-25,32H,3,14H2,1-2H3,(H,29,33)(H,30,31);3-13,21-22,26,35H,2,14H2,1H3,(H,31,32)/t25-,26-,27-;21-,22-,27-;25-,26-,27-;24-,25-,26-;23-,24-,25-;21-,22-,26-/m111111/s1
InChIKeyLEVPUGYKKTUPLL-AQPYGPDCSA-N
XLogP29.75
TPSA598.77 Ų
H-Bond Donors16
H-Bond Acceptors37
Rotatable Bonds38
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003052.00
LogP ≤ 529.75
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1037

Analyze 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (CID 159329912) is 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is CC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6nccc(=O)[nH]6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3c(F)c(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(F)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(-n6ccnn6)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C(=O)NC)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.CC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(-c5ccc(C(C)(CO)CO)cc5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.
What is the InChIKey of 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is LEVPUGYKKTUPLL-AQPYGPDCSA-N. The full InChI is InChI=1S/C29H31ClN2O5.C29H24F2N4O4.C28H25ClN4O3.C27H24ClN5O3.C27H26ClN3O4.C27H23F2N5O3/c1-3-25-27(35)26(14-36-25)37-28-31-23-12-21(22(30)13-24(23)32-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)29(2,15-33)16-34;1-2-21-27(37)22(14-38-21)39-29-33-20-13-19(30)24(25(31)26(20)35-29)17-7-3-15(4-8-17)16-5-9-18(10-6-16)28-32-12-11-23(36)34-28;1-2-25-27(34)26(16-35-25)36-28-31-23-14-21(22(29)15-24(23)32-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)33-13-3-12-30-33;1-2-24-26(34)25(15-35-24)36-27-30-22-13-20(21(28)14-23(22)31-27)18-5-3-16(4-6-18)17-7-9-19(10-8-17)33-12-11-29-32-33;1-3-23-25(32)24(14-34-23)35-27-30-21-12-19(20(28)13-22(21)31-27)17-8-4-15(5-9-17)16-6-10-18(11-7-16)26(33)29-2;1-2-21-26(35)22(14-36-21)37-27-31-20-13-19(28)23(24(29)25(20)32-27)17-5-3-15(4-6-17)16-7-9-18(10-8-16)34-12-11-30-33-34/h4-13,25-27,33-35H,3,14-16H2,1-2H3,(H,31,32);3-13,21-22,27,37H,2,14H2,1H3,(H,33,35)(H,32,34,36);3-15,25-27,34H,2,16H2,1H3,(H,31,32);3-14,24-26,34H,2,15H2,1H3,(H,30,31);4-13,23-25,32H,3,14H2,1-2H3,(H,29,33)(H,30,31);3-13,21-22,26,35H,2,14H2,1H3,(H,31,32)/t25-,26-,27-;21-,22-,27-;25-,26-,27-;24-,25-,26-;23-,24-,25-;21-,22-,26-/m111111/s1.
What are the key properties of 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 3052.00 g/mol, XLogP of 29.75, 38 rotatable bonds, 16 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]-N-methylbenzamide;2-[4-[4-[6-chloro-2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol;(2R,3R,4R)-4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;(2R,3R,4R)-4-[[4,6-difluoro-5-[4-[4-(triazol-1-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-ethyloxolan-3-ol;2-[4-[4-[2-[(3R,4R,5R)-5-ethyl-4-hydroxyoxolan-3-yl]oxy-4,6-difluoro-1H-benzimidazol-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159329912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).