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

C43H44F4N8 — CID 66630629

IUPAC6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5ccc6nc([C@@H]7CCCN7)[nH]c6c5)CC[C@@H]4c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)cc3F)CC2)cc1F
InChIInChI=1S/C43H44F4N8/c44-29-8-5-25(19-30(29)45)24-13-17-54(18-14-24)41-31(46)22-28(23-32(41)47)55-39(26-6-9-33-37(20-26)52-42(50-33)35-3-1-15-48-35)11-12-40(55)27-7-10-34-38(21-27)53-43(51-34)36-4-2-16-49-36/h5-10,19-24,35-36,39-40,48-49H,1-4,11-18H2,(H,50,52)(H,51,53)/t35-,36-,39+,40+/m0/s1
InChIKeyRPCAYBPTFATYIB-JEGXQRANSA-N
MW748.87 g/mol
LogP9.31
Rot. Bonds7

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

6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66630629) has the molecular formula C43H44F4N8 and a molecular weight of 748.87 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66630629
Molecular FormulaC43H44F4N8
Molecular Weight748.87 g/mol
Exact Mass748.36
IUPAC Name6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5ccc6nc([C@@H]7CCCN7)[nH]c6c5)CC[C@@H]4c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)cc3F)CC2)cc1F
InChIInChI=1S/C43H44F4N8/c44-29-8-5-25(19-30(29)45)24-13-17-54(18-14-24)41-31(46)22-28(23-32(41)47)55-39(26-6-9-33-37(20-26)52-42(50-33)35-3-1-15-48-35)11-12-40(55)27-7-10-34-38(21-27)53-43(51-34)36-4-2-16-49-36/h5-10,19-24,35-36,39-40,48-49H,1-4,11-18H2,(H,50,52)(H,51,53)/t35-,36-,39+,40+/m0/s1
InChIKeyRPCAYBPTFATYIB-JEGXQRANSA-N
XLogP9.31
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.87
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66630629) is 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1ccc(C2CCN(c3c(F)cc(N4[C@@H](c5ccc6nc([C@@H]7CCCN7)[nH]c6c5)CC[C@@H]4c4ccc5nc([C@@H]6CCCN6)[nH]c5c4)cc3F)CC2)cc1F.
What is the InChIKey of 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is RPCAYBPTFATYIB-JEGXQRANSA-N. The full InChI is InChI=1S/C43H44F4N8/c44-29-8-5-25(19-30(29)45)24-13-17-54(18-14-24)41-31(46)22-28(23-32(41)47)55-39(26-6-9-33-37(20-26)52-42(50-33)35-3-1-15-48-35)11-12-40(55)27-7-10-34-38(21-27)53-43(51-34)36-4-2-16-49-36/h5-10,19-24,35-36,39-40,48-49H,1-4,11-18H2,(H,50,52)(H,51,53)/t35-,36-,39+,40+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 748.87 g/mol, XLogP of 9.31, 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-[4-[4-(3,4-difluorophenyl)piperidin-1-yl]-3,5-difluorophenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 66630629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).