6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole

C36H41F2N7 — CID 77155551

About 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole

6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 77155551) has the molecular formula C36H41F2N7 and a molecular weight of 609.77 g/mol. Its IUPAC name is 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
• PubChem CID: 77155551
• Molecular Formula: C36H41F2N7
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.34
• IUPAC Name: 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole
• SMILES: CC(C)(C)c1ccc(N2C(c3cc(F)c4nc(C5CCCN5)[nH]c4c3)CCC2c2cc(F)c3nc(C4CCCN4)[nH]c3c2)cc1
• InChI: InChI=1S/C36H41F2N7/c1-36(2,3)22-8-10-23(11-9-22)45-30(20-16-24(37)32-28(18-20)41-34(43-32)26-6-4-14-39-26)12-13-31(45)21-17-25(38)33-29(19-21)42-35(44-33)27-7-5-15-40-27/h8-11,16-19,26-27,30-31,39-40H,4-7,12-15H2,1-3H3,(H,41,43)(H,42,44)
• InChIKey: QLHNLGGVGRUQRL-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

The IUPAC name of 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole (CID 77155551) is 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole.

What is the SMILES notation for 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

The canonical SMILES for 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole is CC(C)(C)c1ccc(N2C(c3cc(F)c4nc(C5CCCN5)[nH]c4c3)CCC2c2cc(F)c3nc(C4CCCN4)[nH]c3c2)cc1.

What is the InChIKey of 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

The InChIKey is QLHNLGGVGRUQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N7/c1-36(2,3)22-8-10-23(11-9-22)45-30(20-16-24(37)32-28(18-20)41-34(43-32)26-6-4-14-39-26)12-13-31(45)21-17-25(38)33-29(19-21)42-35(44-33)27-7-5-15-40-27/h8-11,16-19,26-27,30-31,39-40H,4-7,12-15H2,1-3H3,(H,41,43)(H,42,44).

What are the key properties of 6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole?

6-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-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-[1-(4-tert-butylphenyl)-5-(7-fluoro-2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)pyrrolidin-2-yl]-4-fluoro-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 77155551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).