6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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

C39H46F2N8 — CID 66629970

IUPAC6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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
SMILESC[C@@H]1CCC[C@H](C)N1c1c(F)cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc1F
InChIInChI=1S/C39H46F2N8/c1-22-6-3-7-23(2)48(22)37-27(40)20-26(21-28(37)41)49-35(24-10-12-29-33(18-24)46-38(44-29)31-8-4-16-42-31)14-15-36(49)25-11-13-30-34(19-25)47-39(45-30)32-9-5-17-43-32/h10-13,18-23,31-32,35-36,42-43H,3-9,14-17H2,1-2H3,(H,44,46)(H,45,47)/t22-,23+,31-,32-,35+,36+/m0/s1
InChIKeyBNYBBLVNCRSUPI-BGJTVBCKSA-N
MW664.85 g/mol
LogP8.42
Rot. Bonds6

About 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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-[(2R,6S)-2,6-dimethylpiperidin-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 66629970) has the molecular formula C39H46F2N8 and a molecular weight of 664.85 g/mol. Its IUPAC name is 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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-[(2R,6S)-2,6-dimethylpiperidin-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 CID66629970
Molecular FormulaC39H46F2N8
Molecular Weight664.85 g/mol
Exact Mass664.38
IUPAC Name6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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
SMILESC[C@@H]1CCC[C@H](C)N1c1c(F)cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc1F
InChIInChI=1S/C39H46F2N8/c1-22-6-3-7-23(2)48(22)37-27(40)20-26(21-28(37)41)49-35(24-10-12-29-33(18-24)46-38(44-29)31-8-4-16-42-31)14-15-36(49)25-11-13-30-34(19-25)47-39(45-30)32-9-5-17-43-32/h10-13,18-23,31-32,35-36,42-43H,3-9,14-17H2,1-2H3,(H,44,46)(H,45,47)/t22-,23+,31-,32-,35+,36+/m0/s1
InChIKeyBNYBBLVNCRSUPI-BGJTVBCKSA-N
XLogP8.42
TPSA87.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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-[(2R,6S)-2,6-dimethylpiperidin-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 66629970) is 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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-[(2R,6S)-2,6-dimethylpiperidin-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-[(2R,6S)-2,6-dimethylpiperidin-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 C[C@@H]1CCC[C@H](C)N1c1c(F)cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)cc1F.
What is the InChIKey of 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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 BNYBBLVNCRSUPI-BGJTVBCKSA-N. The full InChI is InChI=1S/C39H46F2N8/c1-22-6-3-7-23(2)48(22)37-27(40)20-26(21-28(37)41)49-35(24-10-12-29-33(18-24)46-38(44-29)31-8-4-16-42-31)14-15-36(49)25-11-13-30-34(19-25)47-39(45-30)32-9-5-17-43-32/h10-13,18-23,31-32,35-36,42-43H,3-9,14-17H2,1-2H3,(H,44,46)(H,45,47)/t22-,23+,31-,32-,35+,36+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-[4-[(2R,6S)-2,6-dimethylpiperidin-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-[(2R,6S)-2,6-dimethylpiperidin-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 664.85 g/mol, XLogP of 8.42, 6 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-[(2R,6S)-2,6-dimethylpiperidin-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 66629970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).