2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole

C35H32F2N6 — CID 135368762

About 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole (PubChem CID 135368762) has the molecular formula C35H32F2N6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole
• PubChem CID: 135368762
• Molecular Formula: C35H32F2N6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.27
• IUPAC Name: 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole
• SMILES: FC1(F)c2cc(-c3ccc4nc([C@H]5N[C@@H]6CC[C@H]5C6)[nH]c4c3)ccc2-c2ccc(-c3cnc(C4CC5(CC5)CN4)[nH]3)cc21
• InChI: InChI=1S/C35H32F2N6/c36-35(37)25-12-18(19-4-8-27-28(14-19)42-33(41-27)31-21-1-5-22(11-21)40-31)2-6-23(25)24-7-3-20(13-26(24)35)30-16-38-32(43-30)29-15-34(9-10-34)17-39-29/h2-4,6-8,12-14,16,21-22,29,31,39-40H,1,5,9-11,15,17H2,(H,38,43)(H,41,42)/t21-,22+,29?,31-/m0/s1
• InChIKey: DKMCUKSJHIRAKX-RXDCTMSRSA-N
• XLogP: 7.37
• TPSA: 81.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole?

The IUPAC name of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole (CID 135368762) is 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole.

What is the SMILES notation for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole?

The canonical SMILES for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole is FC1(F)c2cc(-c3ccc4nc([C@H]5N[C@@H]6CC[C@H]5C6)[nH]c4c3)ccc2-c2ccc(-c3cnc(C4CC5(CC5)CN4)[nH]3)cc21.

What is the InChIKey of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole?

The InChIKey is DKMCUKSJHIRAKX-RXDCTMSRSA-N. The full InChI is InChI=1S/C35H32F2N6/c36-35(37)25-12-18(19-4-8-27-28(14-19)42-33(41-27)31-21-1-5-22(11-21)40-31)2-6-23(25)24-7-3-20(13-26(24)35)30-16-38-32(43-30)29-15-34(9-10-34)17-39-29/h2-4,6-8,12-14,16,21-22,29,31,39-40H,1,5,9-11,15,17H2,(H,38,43)(H,41,42)/t21-,22+,29?,31-/m0/s1.

What are the key properties of 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole?

2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole has a molecular weight of 574.68 g/mol, XLogP of 7.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S,4S)-2-azabicyclo[2.2.1]heptan-3-yl]-6-[7-[2-(5-azaspiro[2.4]heptan-6-yl)-1H-imidazol-5-yl]-9,9-difluorofluoren-2-yl]-1H-benzimidazole is sourced from PubChem (CID 135368762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).