5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile

C34H32F2N8O2 — CID 167259437

About 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile

5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile (PubChem CID 167259437) has the molecular formula C34H32F2N8O2 and a molecular weight of 622.68 g/mol. Its IUPAC name is 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile
• PubChem CID: 167259437
• Molecular Formula: C34H32F2N8O2
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.26
• IUPAC Name: 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5cnc(C#N)nc5)c4n3CC3CC3(F)F)n(C)c12
• InChI: InChI=1S/C34H32F2N8O2/c1-42-31-26(8-20(10-28(31)46-2)33(45)43-16-19-6-7-23(43)11-25(19)38)41-32(42)27-9-18-4-3-5-24(21-14-39-29(13-37)40-15-21)30(18)44(27)17-22-12-34(22,35)36/h3-5,8-10,14-15,19,22-23,25H,6-7,11-12,16-17,38H2,1-2H3/t19-,22?,23-,25+/m1/s1
• InChIKey: OJSOEHOJMSTGKL-ZDNBDEFGSA-N
• XLogP: 5.14
• TPSA: 127.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile (CID 167259437) is 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(-c5cnc(C#N)nc5)c4n3CC3CC3(F)F)n(C)c12.

What is the InChIKey of 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile?

The InChIKey is OJSOEHOJMSTGKL-ZDNBDEFGSA-N. The full InChI is InChI=1S/C34H32F2N8O2/c1-42-31-26(8-20(10-28(31)46-2)33(45)43-16-19-6-7-23(43)11-25(19)38)41-32(42)27-9-18-4-3-5-24(21-14-39-29(13-37)40-15-21)30(18)44(27)17-22-12-34(22,35)36/h3-5,8-10,14-15,19,22-23,25H,6-7,11-12,16-17,38H2,1-2H3/t19-,22?,23-,25+/m1/s1.

What are the key properties of 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile?

5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile has a molecular weight of 622.68 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-[(2,2-difluorocyclopropyl)methyl]indol-7-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 167259437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).