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

C39H46F2N8O2 — CID 123830770

IUPAC6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole
SMILESCO[C@H]1CN[C@H](c2nc3ccc([C@H]4CC[C@@H](c5ccc6nc([C@@H]7C[C@@H](OC)CN7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C1
InChIInChI=1S/C39H46F2N8O2/c1-50-25-18-33(42-20-25)38-44-29-8-6-22(14-31(29)46-38)35-10-11-36(49(35)24-16-27(40)37(28(41)17-24)48-12-4-3-5-13-48)23-7-9-30-32(15-23)47-39(45-30)34-19-26(51-2)21-43-34/h6-9,14-17,25-26,33-36,42-43H,3-5,10-13,18-21H2,1-2H3,(H,44,46)(H,45,47)/t25-,26-,33+,34+,35-,36+/m1/s1
InChIKeyVLHHQQOYAMLDME-ANURRNJVSA-N
MW696.85 g/mol
LogP6.89
Rot. Bonds8

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

6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123830770) has the molecular formula C39H46F2N8O2 and a molecular weight of 696.85 g/mol. Its IUPAC name is 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole
PubChem CID123830770
Molecular FormulaC39H46F2N8O2
Molecular Weight696.85 g/mol
Exact Mass696.37
IUPAC Name6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole
SMILESCO[C@H]1CN[C@H](c2nc3ccc([C@H]4CC[C@@H](c5ccc6nc([C@@H]7C[C@@H](OC)CN7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C1
InChIInChI=1S/C39H46F2N8O2/c1-50-25-18-33(42-20-25)38-44-29-8-6-22(14-31(29)46-38)35-10-11-36(49(35)24-16-27(40)37(28(41)17-24)48-12-4-3-5-13-48)23-7-9-30-32(15-23)47-39(45-30)34-19-26(51-2)21-43-34/h6-9,14-17,25-26,33-36,42-43H,3-5,10-13,18-21H2,1-2H3,(H,44,46)(H,45,47)/t25-,26-,33+,34+,35-,36+/m1/s1
InChIKeyVLHHQQOYAMLDME-ANURRNJVSA-N
XLogP6.89
TPSA106.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole (CID 123830770) is 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole is CO[C@H]1CN[C@H](c2nc3ccc([C@H]4CC[C@@H](c5ccc6nc([C@@H]7C[C@@H](OC)CN7)[nH]c6c5)N4c4cc(F)c(N5CCCCC5)c(F)c4)cc3[nH]2)C1.
What is the InChIKey of 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is VLHHQQOYAMLDME-ANURRNJVSA-N. The full InChI is InChI=1S/C39H46F2N8O2/c1-50-25-18-33(42-20-25)38-44-29-8-6-22(14-31(29)46-38)35-10-11-36(49(35)24-16-27(40)37(28(41)17-24)48-12-4-3-5-13-48)23-7-9-30-32(15-23)47-39(45-30)34-19-26(51-2)21-43-34/h6-9,14-17,25-26,33-36,42-43H,3-5,10-13,18-21H2,1-2H3,(H,44,46)(H,45,47)/t25-,26-,33+,34+,35-,36+/m1/s1.
What are the key properties of 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 696.85 g/mol, XLogP of 6.89, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-5-[2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4R)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123830770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).