6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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

C43H44F4N8 — CID 66629544

IUPAC6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C43H44F4N8/c44-29-22-37-35(50-42(52-37)33-8-4-14-48-33)20-27(29)39-10-11-40(28-21-36-38(23-30(28)45)53-43(51-36)34-9-5-15-49-34)55(39)26-18-31(46)41(32(47)19-26)54-16-12-25(13-17-54)24-6-2-1-3-7-24/h1-3,6-7,18-23,25,33-34,39-40,48-49H,4-5,8-17H2,(H,50,52)(H,51,53)/t33-,34-,39+,40+/m0/s1
InChIKeyJRMQBPZGUADLEV-HVQZGMPCSA-N
MW748.87 g/mol
LogP9.31
Rot. Bonds7

About 6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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-phenylpiperidin-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 66629544) has the molecular formula C43H44F4N8 and a molecular weight of 748.87 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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-phenylpiperidin-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 CID66629544
Molecular FormulaC43H44F4N8
Molecular Weight748.87 g/mol
Exact Mass748.36
IUPAC Name6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C43H44F4N8/c44-29-22-37-35(50-42(52-37)33-8-4-14-48-33)20-27(29)39-10-11-40(28-21-36-38(23-30(28)45)53-43(51-36)34-9-5-15-49-34)55(39)26-18-31(46)41(32(47)19-26)54-16-12-25(13-17-54)24-6-2-1-3-7-24/h1-3,6-7,18-23,25,33-34,39-40,48-49H,4-5,8-17H2,(H,50,52)(H,51,53)/t33-,34-,39+,40+/m0/s1
InChIKeyJRMQBPZGUADLEV-HVQZGMPCSA-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-[3,5-difluoro-4-(4-phenylpiperidin-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-phenylpiperidin-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 66629544) is 6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-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@H](c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)N1c1cc(F)c(N2CCC(c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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 JRMQBPZGUADLEV-HVQZGMPCSA-N. The full InChI is InChI=1S/C43H44F4N8/c44-29-22-37-35(50-42(52-37)33-8-4-14-48-33)20-27(29)39-10-11-40(28-21-36-38(23-30(28)45)53-43(51-36)34-9-5-15-49-34)55(39)26-18-31(46)41(32(47)19-26)54-16-12-25(13-17-54)24-6-2-1-3-7-24/h1-3,6-7,18-23,25,33-34,39-40,48-49H,4-5,8-17H2,(H,50,52)(H,51,53)/t33-,34-,39+,40+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[3,5-difluoro-4-(4-phenylpiperidin-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-phenylpiperidin-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 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-[3,5-difluoro-4-(4-phenylpiperidin-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 66629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).