6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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

C47H46F4N8 — CID 123210230

IUPAC6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@@H]1CC[C@@](c2cc(F)c(N3CCC(c4ccc5ccccc5c4)CC3)c(F)c2)(c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1
InChIInChI=1S/C47H46F4N8/c48-33-24-42-40(54-45(56-42)38-7-3-15-52-38)22-31(33)37-11-14-47(58-37,32-23-41-43(25-34(32)49)57-46(55-41)39-8-4-16-53-39)30-20-35(50)44(36(51)21-30)59-17-12-27(13-18-59)29-10-9-26-5-1-2-6-28(26)19-29/h1-2,5-6,9-10,19-25,27,37-39,52-53,58H,3-4,7-8,11-18H2,(H,54,56)(H,55,57)/t37-,38-,39-,47+/m0/s1
InChIKeyQCOZFFWMODRJQU-PYODUAOUSA-N
MW798.93 g/mol
LogP9.75
Rot. Bonds7

About 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 123210230) has the molecular formula C47H46F4N8 and a molecular weight of 798.93 g/mol. Its IUPAC name is 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 CID123210230
Molecular FormulaC47H46F4N8
Molecular Weight798.93 g/mol
Exact Mass798.38
IUPAC Name6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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
SMILESFc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@@H]1CC[C@@](c2cc(F)c(N3CCC(c4ccc5ccccc5c4)CC3)c(F)c2)(c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1
InChIInChI=1S/C47H46F4N8/c48-33-24-42-40(54-45(56-42)38-7-3-15-52-38)22-31(33)37-11-14-47(58-37,32-23-41-43(25-34(32)49)57-46(55-41)39-8-4-16-53-39)30-20-35(50)44(36(51)21-30)59-17-12-27(13-18-59)29-10-9-26-5-1-2-6-28(26)19-29/h1-2,5-6,9-10,19-25,27,37-39,52-53,58H,3-4,7-8,11-18H2,(H,54,56)(H,55,57)/t37-,38-,39-,47+/m0/s1
InChIKeyQCOZFFWMODRJQU-PYODUAOUSA-N
XLogP9.75
TPSA96.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.93
LogP ≤ 59.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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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Related Compounds

6-(4-Methylpiperazin-1-yl)-2'-(naphthalen-2-yl)-1H,3'H-2,5'-bibenzo[d]imidazole
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3-[4-[1-(1-benzylpiperidin-4-yl)-3-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]propyl]phenyl]benzonitrile
CID 44412683
2-(1H-benzimidazol-5-yl)-5-(5-naphthalen-2-yl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 135430779
3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
CID 137100819
N,N,N',N'-tetrakis[(6-methyl-1H-benzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 335974
2,4-Disubstituted-1,3-di-(5-amidino-2-benzoimidazolyl)-cyclobutane hydrochoride, 1'
CID 91898938
2-(1H-benzimidazol-5-yl)-5-(5-naphthalen-1-yl-1H-benzimidazol-2-yl)-1H-benzimidazole
CID 136209459
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[2-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]ethyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 10077745
2,7-Bis[5-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-9H-carbazole
CID 135499479
1-Pyrrolidinecarboxylic acid, 2,2'-(((2R,5R)-1-(3,5-difluoro-4-(4-(4-fluorophenyl)-1-piperidinyl)phenyl)-2,5-pyrrolidinediyl)bis(6-fluoro-1H-benzimidazole-5,2-diyl))bis-, 1,1'-bis(1,1-dimethylethyl) ester, (2S,2'S)-
CID 145709964
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[4-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 10628126
2-(2-naphthalen-2-yl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboximidamide
CID 42630835

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 123210230) is 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 Fc1cc2nc([C@@H]3CCCN3)[nH]c2cc1[C@@H]1CC[C@@](c2cc(F)c(N3CCC(c4ccc5ccccc5c4)CC3)c(F)c2)(c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1.
What is the InChIKey of 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 QCOZFFWMODRJQU-PYODUAOUSA-N. The full InChI is InChI=1S/C47H46F4N8/c48-33-24-42-40(54-45(56-42)38-7-3-15-52-38)22-31(33)37-11-14-47(58-37,32-23-41-43(25-34(32)49)57-46(55-41)39-8-4-16-53-39)30-20-35(50)44(36(51)21-30)59-17-12-27(13-18-59)29-10-9-26-5-1-2-6-28(26)19-29/h1-2,5-6,9-10,19-25,27,37-39,52-53,58H,3-4,7-8,11-18H2,(H,54,56)(H,55,57)/t37-,38-,39-,47+/m0/s1.
What are the key properties of 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 798.93 g/mol, XLogP of 9.75, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5S)-2-[3,5-difluoro-4-(4-naphthalen-2-ylpiperidin-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 123210230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).