[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H36F2N8O2 — CID 175811669

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 175811669) has the molecular formula C33H36F2N8O2 and a molecular weight of 614.70 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 175811669
• Molecular Formula: C33H36F2N8O2
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.29
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(Nc5cn(C)nc5C)c4n3CC3CC3(F)F)n(C)c12
• InChI: InChI=1S/C33H36F2N8O2/c1-17-24(16-40(2)39-17)37-22-7-5-6-18-11-26(42(29(18)22)15-21-13-33(21,34)35)31-38-23-10-20(12-27(45-4)30(23)41(31)3)32(44)43-14-19-8-9-25(43)28(19)36/h5-7,10-12,16,19,21,25,28,37H,8-9,13-15,36H2,1-4H3/t19-,21?,25-,28-/m1/s1
• InChIKey: XEEPOZRSHBNXKR-XJHKQGSRSA-N
• XLogP: 5.21
• TPSA: 108.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 175811669) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(Nc5cn(C)nc5C)c4n3CC3CC3(F)F)n(C)c12.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is XEEPOZRSHBNXKR-XJHKQGSRSA-N. The full InChI is InChI=1S/C33H36F2N8O2/c1-17-24(16-40(2)39-17)37-22-7-5-6-18-11-26(42(29(18)22)15-21-13-33(21,34)35)31-38-23-10-20(12-27(45-4)30(23)41(31)3)32(44)43-14-19-8-9-25(43)28(19)36/h5-7,10-12,16,19,21,25,28,37H,8-9,13-15,36H2,1-4H3/t19-,21?,25-,28-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 614.70 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-[(2,2-difluorocyclopropyl)methyl]-7-[(1,3-dimethylpyrazol-4-yl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 175811669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).