6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole

C36H41F2N7 — CID 58226557

IUPAC6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(N2[C@@H](c3cc4[nH]c([C@@H]5CCCN5)nc4cc3F)CC[C@@H]2c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)cc1
InChIInChI=1S/C36H41F2N7/c1-36(2,3)20-8-10-21(11-9-20)45-32(22-16-28-30(18-24(22)37)43-34(41-28)26-6-4-14-39-26)12-13-33(45)23-17-29-31(19-25(23)38)44-35(42-29)27-7-5-15-40-27/h8-11,16-19,26-27,32-33,39-40H,4-7,12-15H2,1-3H3,(H,41,43)(H,42,44)/t26-,27-,32+,33+/m0/s1
InChIKeyTUHRUSZNBILLHN-MRPYTORDSA-N
MW609.77 g/mol
LogP7.95
Rot. Bonds5

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

6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (PubChem CID 58226557) has the molecular formula C36H41F2N7 and a molecular weight of 609.77 g/mol. Its IUPAC name is 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
PubChem CID58226557
Molecular FormulaC36H41F2N7
Molecular Weight609.77 g/mol
Exact Mass609.34
IUPAC Name6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(N2[C@@H](c3cc4[nH]c([C@@H]5CCCN5)nc4cc3F)CC[C@@H]2c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)cc1
InChIInChI=1S/C36H41F2N7/c1-36(2,3)20-8-10-21(11-9-20)45-32(22-16-28-30(18-24(22)37)43-34(41-28)26-6-4-14-39-26)12-13-33(45)23-17-29-31(19-25(23)38)44-35(42-29)27-7-5-15-40-27/h8-11,16-19,26-27,32-33,39-40H,4-7,12-15H2,1-3H3,(H,41,43)(H,42,44)/t26-,27-,32+,33+/m0/s1
InChIKeyTUHRUSZNBILLHN-MRPYTORDSA-N
XLogP7.95
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 57.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The IUPAC name of 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole (CID 58226557) is 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is CC(C)(C)c1ccc(N2[C@@H](c3cc4[nH]c([C@@H]5CCCN5)nc4cc3F)CC[C@@H]2c2cc3[nH]c([C@@H]4CCCN4)nc3cc2F)cc1.
What is the InChIKey of 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
The InChIKey is TUHRUSZNBILLHN-MRPYTORDSA-N. The full InChI is InChI=1S/C36H41F2N7/c1-36(2,3)20-8-10-21(11-9-20)45-32(22-16-28-30(18-24(22)37)43-34(41-28)26-6-4-14-39-26)12-13-33(45)23-17-29-31(19-25(23)38)44-35(42-29)27-7-5-15-40-27/h8-11,16-19,26-27,32-33,39-40H,4-7,12-15H2,1-3H3,(H,41,43)(H,42,44)/t26-,27-,32+,33+/m0/s1.
What are the key properties of 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole?
6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole has a molecular weight of 609.77 g/mol, XLogP of 7.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-1-(4-tert-butylphenyl)-5-[6-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 58226557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).