[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone

C31H34F3N7O4S — CID 166017616

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 166017616) has the molecular formula C31H34F3N7O4S and a molecular weight of 657.72 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
• PubChem CID: 166017616
• Molecular Formula: C31H34F3N7O4S
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.23
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(S(=O)(=O)C(F)(F)F)C3)c12
• InChI: InChI=1S/C31H34F3N7O4S/c1-45-25-11-21(30(42)40-16-20-6-7-23(40)26(20)35)9-22-27(25)41(15-18-12-38(13-18)46(43,44)31(32,33)34)29(37-22)24-10-19-3-2-8-36-28(19)39(24)14-17-4-5-17/h2-3,8-11,17-18,20,23,26H,4-7,12-16,35H2,1H3/t20?,23?,26-/m1/s1
• InChIKey: PUAWFBBJPATKLG-UEFMTQSISA-N
• XLogP: 3.81
• TPSA: 128.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone (CID 166017616) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CN(S(=O)(=O)C(F)(F)F)C3)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The InChIKey is PUAWFBBJPATKLG-UEFMTQSISA-N. The full InChI is InChI=1S/C31H34F3N7O4S/c1-45-25-11-21(30(42)40-16-20-6-7-23(40)26(20)35)9-22-27(25)41(15-18-12-38(13-18)46(43,44)31(32,33)34)29(37-22)24-10-19-3-2-8-36-28(19)39(24)14-17-4-5-17/h2-3,8-11,17-18,20,23,26H,4-7,12-16,35H2,1H3/t20?,23?,26-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 657.72 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(trifluoromethylsulfonyl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 166017616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).