[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone

C32H36FN5O4S — CID 134482197

About [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone (PubChem CID 134482197) has the molecular formula C32H36FN5O4S and a molecular weight of 605.74 g/mol. Its IUPAC name is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
• PubChem CID: 134482197
• Molecular Formula: C32H36FN5O4S
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.25
• IUPAC Name: [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
• SMILES: CC(C)(O)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC7C[C@@H]5[C@H]76)cc(F)c4n3CCS(C)(=O)=O)n(CC3CC3)c2n1
• InChI: InChI=1S/C32H36FN5O4S/c1-32(2,40)26-7-6-18-13-25(37(29(18)35-26)15-17-4-5-17)30-34-23-12-20(11-22(33)28(23)36(30)8-9-43(3,41)42)31(39)38-16-21-10-19-14-24(38)27(19)21/h6-7,11-13,17,19,21,24,27,40H,4-5,8-10,14-16H2,1-3H3/t19?,21-,24-,27-/m1/s1
• InChIKey: CDVMCAFKJKPTGD-ZEMXMFRBSA-N
• XLogP: 4.35
• TPSA: 110.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

The IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone (CID 134482197) is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone.

What is the SMILES notation for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

The canonical SMILES for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone is CC(C)(O)c1ccc2cc(-c3nc4cc(C(=O)N5C[C@H]6CC7C[C@@H]5[C@H]76)cc(F)c4n3CCS(C)(=O)=O)n(CC3CC3)c2n1.

What is the InChIKey of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

The InChIKey is CDVMCAFKJKPTGD-ZEMXMFRBSA-N. The full InChI is InChI=1S/C32H36FN5O4S/c1-32(2,40)26-7-6-18-13-25(37(29(18)35-26)15-17-4-5-17)30-34-23-12-20(11-22(33)28(23)36(30)8-9-43(3,41)42)31(39)38-16-21-10-19-14-24(38)27(19)21/h6-7,11-13,17,19,21,24,27,40H,4-5,8-10,14-16H2,1-3H3/t19?,21-,24-,27-/m1/s1.

What are the key properties of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone?

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone has a molecular weight of 605.74 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone is sourced from PubChem (CID 134482197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).