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

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

6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66629852) has the molecular formula C42H44F2N8 and a molecular weight of 698.87 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name	6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID	66629852
Molecular Formula	C42H44F2N8
Molecular Weight	698.87 g/mol
Exact Mass	698.37
IUPAC Name	6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILES	Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CC[C@@H](c2ccccc2)C1
InChI	InChI=1S/C42H44F2N8/c43-30-22-29(23-31(44)40(30)51-19-16-28(24-51)25-6-2-1-3-7-25)52-38(26-10-12-32-36(20-26)49-41(47-32)34-8-4-17-45-34)14-15-39(52)27-11-13-33-37(21-27)50-42(48-33)35-9-5-18-46-35/h1-3,6-7,10-13,20-23,28,34-35,38-39,45-46H,4-5,8-9,14-19,24H2,(H,47,49)(H,48,50)/t28-,34+,35+,38-,39-/m1/s1
InChIKey	WJUUROVCUNXWPH-UBLZUXNWSA-N
XLogP	8.64
TPSA	87.90 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-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-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66629852) is 6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-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-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-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-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is Fc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc(F)c1N1CC[C@@H](c2ccccc2)C1.

What is the InChIKey of 6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

The InChIKey is WJUUROVCUNXWPH-UBLZUXNWSA-N. The full InChI is InChI=1S/C42H44F2N8/c43-30-22-29(23-31(44)40(30)51-19-16-28(24-51)25-6-2-1-3-7-25)52-38(26-10-12-32-36(20-26)49-41(47-32)34-8-4-17-45-34)14-15-39(52)27-11-13-33-37(21-27)50-42(48-33)35-9-5-18-46-35/h1-3,6-7,10-13,20-23,28,34-35,38-39,45-46H,4-5,8-9,14-19,24H2,(H,47,49)(H,48,50)/t28-,34+,35+,38-,39-/m1/s1.

What are the key properties of 6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?

6-[(2R,5R)-1-[3,5-difluoro-4-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-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 698.87 g/mol, XLogP of 8.64, 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-[(3S)-3-phenylpyrrolidin-1-yl]phenyl]-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 66629852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).