2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H32FN5O3 — CID 167257131

About 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 167257131) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 167257131
• Molecular Formula: C33H32FN5O3
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.25
• IUPAC Name: 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2C3)cc2nc(-c3cc4ccc(-c5cccc(O)c5F)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H32FN5O3/c1-37-30-25(13-21(15-28(30)42-2)33(41)38-17-19-8-10-22(38)12-19)36-32(37)26-14-20-9-11-24(23-4-3-5-27(40)29(23)34)35-31(20)39(26)16-18-6-7-18/h3-5,9,11,13-15,18-19,22,40H,6-8,10,12,16-17H2,1-2H3
• InChIKey: JCKPMBLWJATXGU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 167257131) is 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2C3)cc2nc(-c3cc4ccc(-c5cccc(O)c5F)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is JCKPMBLWJATXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-37-30-25(13-21(15-28(30)42-2)33(41)38-17-19-8-10-22(38)12-19)36-32(37)26-14-20-9-11-24(23-4-3-5-27(40)29(23)34)35-31(20)39(26)16-18-6-7-18/h3-5,9,11,13-15,18-19,22,40H,6-8,10,12,16-17H2,1-2H3.

What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 565.65 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azabicyclo[2.2.1]heptan-2-yl-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-3-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 167257131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).