[(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone

C35H39N9O3 — CID 168859498

About [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone

[(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 168859498) has the molecular formula C35H39N9O3 and a molecular weight of 633.76 g/mol. Its IUPAC name is [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
• PubChem CID: 168859498
• Molecular Formula: C35H39N9O3
• Molecular Weight: 633.76 g/mol
• Exact Mass: 633.32
• IUPAC Name: [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone
• SMILES: COc1nccnc1N1CC(Cn2c(-c3cc4cccnc4n3CC3CC3)nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c32)C1
• InChI: InChI=1S/C35H39N9O3/c1-46-28-14-24(35(45)43-19-23-7-8-26(43)29(23)36)12-25-30(28)44(18-21-15-41(16-21)33-34(47-2)39-11-10-38-33)32(40-25)27-13-22-4-3-9-37-31(22)42(27)17-20-5-6-20/h3-4,9-14,20-21,23,26,29H,5-8,15-19,36H2,1-2H3/t23-,26-,29-/m1/s1
• InChIKey: JHVRQUJMYXUMBJ-YRKKDBSBSA-N
• XLogP: 3.97
• TPSA: 129.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.76
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone (CID 168859498) is [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone is COc1nccnc1N1CC(Cn2c(-c3cc4cccnc4n3CC3CC3)nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5N)cc(OC)c32)C1.

What is the InChIKey of [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

The InChIKey is JHVRQUJMYXUMBJ-YRKKDBSBSA-N. The full InChI is InChI=1S/C35H39N9O3/c1-46-28-14-24(35(45)43-19-23-7-8-26(43)29(23)36)12-25-30(28)44(18-21-15-41(16-21)33-34(47-2)39-11-10-38-33)32(40-25)27-13-22-4-3-9-37-31(22)42(27)17-20-5-6-20/h3-4,9-14,20-21,23,26,29H,5-8,15-19,36H2,1-2H3/t23-,26-,29-/m1/s1.

What are the key properties of [(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone?

[(1R,4R,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-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 633.76 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-(3-methoxypyrazin-2-yl)azetidin-3-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 168859498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).