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

C37H42FN7O — CID 66630392

IUPAC6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)ccc1OC1CCCC1
InChIInChI=1S/C37H42FN7O/c38-26-21-24(11-16-35(26)46-25-5-1-2-6-25)45-33(22-9-12-27-31(19-22)43-36(41-27)29-7-3-17-39-29)14-15-34(45)23-10-13-28-32(20-23)44-37(42-28)30-8-4-18-40-30/h9-13,16,19-21,25,29-30,33-34,39-40H,1-8,14-15,17-18H2,(H,41,43)(H,42,44)/t29-,30-,33+,34+/m0/s1
InChIKeyQKAWQPWILDHDJY-XITCCLNHSA-N
MW619.79 g/mol
LogP7.83
Rot. Bonds7

About 6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-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-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 66630392) has the molecular formula C37H42FN7O and a molecular weight of 619.79 g/mol. Its IUPAC name is 6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-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-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID66630392
Molecular FormulaC37H42FN7O
Molecular Weight619.79 g/mol
Exact Mass619.34
IUPAC Name6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESFc1cc(N2[C@@H](c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4)[nH]c3c2)ccc1OC1CCCC1
InChIInChI=1S/C37H42FN7O/c38-26-21-24(11-16-35(26)46-25-5-1-2-6-25)45-33(22-9-12-27-31(19-22)43-36(41-27)29-7-3-17-39-29)14-15-34(45)23-10-13-28-32(20-23)44-37(42-28)30-8-4-18-40-30/h9-13,16,19-21,25,29-30,33-34,39-40H,1-8,14-15,17-18H2,(H,41,43)(H,42,44)/t29-,30-,33+,34+/m0/s1
InChIKeyQKAWQPWILDHDJY-XITCCLNHSA-N
XLogP7.83
TPSA93.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-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-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 66630392) is 6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-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-cyclopentyloxy-3-fluorophenyl)-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-cyclopentyloxy-3-fluorophenyl)-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)ccc1OC1CCCC1.
What is the InChIKey of 6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is QKAWQPWILDHDJY-XITCCLNHSA-N. The full InChI is InChI=1S/C37H42FN7O/c38-26-21-24(11-16-35(26)46-25-5-1-2-6-25)45-33(22-9-12-27-31(19-22)43-36(41-27)29-7-3-17-39-29)14-15-34(45)23-10-13-28-32(20-23)44-37(42-28)30-8-4-18-40-30/h9-13,16,19-21,25,29-30,33-34,39-40H,1-8,14-15,17-18H2,(H,41,43)(H,42,44)/t29-,30-,33+,34+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-(4-cyclopentyloxy-3-fluorophenyl)-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-cyclopentyloxy-3-fluorophenyl)-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 619.79 g/mol, XLogP of 7.83, 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-(4-cyclopentyloxy-3-fluorophenyl)-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 66630392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).