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

C34H38FN7O2 — CID 123791806

IUPAC6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-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)N4c4ccc(F)cc4)cc3[nH]2)C1
InChIInChI=1S/C34H38FN7O2/c1-43-23-15-29(36-17-23)33-38-25-9-3-19(13-27(25)40-33)31-11-12-32(42(31)22-7-5-21(35)6-8-22)20-4-10-26-28(14-20)41-34(39-26)30-16-24(44-2)18-37-30/h3-10,13-14,23-24,29-32,36-37H,11-12,15-18H2,1-2H3,(H,38,40)(H,39,41)/t23-,24-,29-,30-,31-,32+/m0/s1
InChIKeyWASAWHKPLFHGDQ-AAMNAJLWSA-N
MW595.72 g/mol
LogP5.76
Rot. Bonds7

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

6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 123791806) has the molecular formula C34H38FN7O2 and a molecular weight of 595.72 g/mol. Its IUPAC name is 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole
PubChem CID123791806
Molecular FormulaC34H38FN7O2
Molecular Weight595.72 g/mol
Exact Mass595.31
IUPAC Name6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-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)N4c4ccc(F)cc4)cc3[nH]2)C1
InChIInChI=1S/C34H38FN7O2/c1-43-23-15-29(36-17-23)33-38-25-9-3-19(13-27(25)40-33)31-11-12-32(42(31)22-7-5-21(35)6-8-22)20-4-10-26-28(14-20)41-34(39-26)30-16-24(44-2)18-37-30/h3-10,13-14,23-24,29-32,36-37H,11-12,15-18H2,1-2H3,(H,38,40)(H,39,41)/t23-,24-,29-,30-,31-,32+/m0/s1
InChIKeyWASAWHKPLFHGDQ-AAMNAJLWSA-N
XLogP5.76
TPSA103.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole (CID 123791806) is 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-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)N4c4ccc(F)cc4)cc3[nH]2)C1.
What is the InChIKey of 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is WASAWHKPLFHGDQ-AAMNAJLWSA-N. The full InChI is InChI=1S/C34H38FN7O2/c1-43-23-15-29(36-17-23)33-38-25-9-3-19(13-27(25)40-33)31-11-12-32(42(31)22-7-5-21(35)6-8-22)20-4-10-26-28(14-20)41-34(39-26)30-16-24(44-2)18-37-30/h3-10,13-14,23-24,29-32,36-37H,11-12,15-18H2,1-2H3,(H,38,40)(H,39,41)/t23-,24-,29-,30-,31-,32+/m0/s1.
What are the key properties of 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole?
6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 595.72 g/mol, XLogP of 5.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5R)-1-(4-fluorophenyl)-5-[2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S,4S)-4-methoxypyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 123791806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).