6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C43H43F5N8 — CID 66629958

IUPAC6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5cc6[nH]c([C@@H]7CCCN7)nc6cc5F)CC[C@@H]4c4cc5[nH]c([C@@H]6CCCN6)nc5cc4F)cc3F)CC2)cc1
InChIInChI=1S/C43H43F5N8/c44-25-7-5-23(6-8-25)24-11-15-55(16-12-24)41-31(47)17-26(18-32(41)48)56-39(27-19-35-37(21-29(27)45)53-42(51-35)33-3-1-13-49-33)9-10-40(56)28-20-36-38(22-30(28)46)54-43(52-36)34-4-2-14-50-34/h5-8,17-22,24,33-34,39-40,49-50H,1-4,9-16H2,(H,51,53)(H,52,54)/t33-,34-,39+,40+/m0/s1
InChIKeyAHCXCFSRGIJIRM-HVQZGMPCSA-N
MW766.86 g/mol
LogP9.45
Rot. Bonds7

About 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66629958) has the molecular formula C43H43F5N8 and a molecular weight of 766.86 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66629958
Molecular FormulaC43H43F5N8
Molecular Weight766.86 g/mol
Exact Mass766.35
IUPAC Name6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5cc6[nH]c([C@@H]7CCCN7)nc6cc5F)CC[C@@H]4c4cc5[nH]c([C@@H]6CCCN6)nc5cc4F)cc3F)CC2)cc1
InChIInChI=1S/C43H43F5N8/c44-25-7-5-23(6-8-25)24-11-15-55(16-12-24)41-31(47)17-26(18-32(41)48)56-39(27-19-35-37(21-29(27)45)53-42(51-35)33-3-1-13-49-33)9-10-40(56)28-20-36-38(22-30(28)46)54-43(52-36)34-4-2-14-50-34/h5-8,17-22,24,33-34,39-40,49-50H,1-4,9-16H2,(H,51,53)(H,52,54)/t33-,34-,39+,40+/m0/s1
InChIKeyAHCXCFSRGIJIRM-HVQZGMPCSA-N
XLogP9.45
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66629958) is 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5cc6[nH]c([C@@H]7CCCN7)nc6cc5F)CC[C@@H]4c4cc5[nH]c([C@@H]6CCCN6)nc5cc4F)cc3F)CC2)cc1.
What is the InChIKey of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is AHCXCFSRGIJIRM-HVQZGMPCSA-N. The full InChI is InChI=1S/C43H43F5N8/c44-25-7-5-23(6-8-25)24-11-15-55(16-12-24)41-31(47)17-26(18-32(41)48)56-39(27-19-35-37(21-29(27)45)53-42(51-35)33-3-1-13-49-33)9-10-40(56)28-20-36-38(22-30(28)46)54-43(52-36)34-4-2-14-50-34/h5-8,17-22,24,33-34,39-40,49-50H,1-4,9-16H2,(H,51,53)(H,52,54)/t33-,34-,39+,40+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 766.86 g/mol, XLogP of 9.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66629958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).