[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone

C31H38N6O4S — CID 134481954

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone (PubChem CID 134481954) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone
• PubChem CID: 134481954
• Molecular Formula: C31H38N6O4S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.27
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone
• SMILES: CCOc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6N)cc(OC)c4n3CC[S@](C)=O)n(CC3CC3)c2n1
• InChI: InChI=1S/C31H38N6O4S/c1-4-41-26-10-8-19-14-24(36(29(19)34-26)16-18-5-6-18)30-33-22-13-21(31(38)37-17-20-7-9-23(37)27(20)32)15-25(40-2)28(22)35(30)11-12-42(3)39/h8,10,13-15,18,20,23,27H,4-7,9,11-12,16-17,32H2,1-3H3/t20-,23-,27-,42+/m1/s1
• InChIKey: OLMKEVJIBURTJK-RAJFKFGKSA-N
• XLogP: 3.81
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
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-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone (CID 134481954) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]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)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone is CCOc1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC[C@@H]5[C@@H]6N)cc(OC)c4n3CC[S@](C)=O)n(CC3CC3)c2n1.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone?

The InChIKey is OLMKEVJIBURTJK-RAJFKFGKSA-N. The full InChI is InChI=1S/C31H38N6O4S/c1-4-41-26-10-8-19-14-24(36(29(19)34-26)16-18-5-6-18)30-33-22-13-21(31(38)37-17-20-7-9-23(37)27(20)32)15-25(40-2)28(22)35(30)11-12-42(3)39/h8,10,13-15,18,20,23,27H,4-7,9,11-12,16-17,32H2,1-3H3/t20-,23-,27-,42+/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone has a molecular weight of 590.75 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 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-(cyclopropylmethyl)-6-ethoxypyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[2-[(S)-methylsulfinyl]ethyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 134481954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).