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

C35H36FN5O2 — CID 167257605

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

[2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 167257605) has the molecular formula C35H36FN5O2 and a molecular weight of 577.70 g/mol. Its IUPAC name is [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

• Compound Name: [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
• PubChem CID: 167257605
• Molecular Formula: C35H36FN5O2
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.29
• IUPAC Name: [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
• SMILES: CC1C2CCC1N(C(=O)c1cc(F)c3c(c1)nc(-c1cc4ccc(C(C)(O)c5ccccc5)nc4n1CC1CC1)n3C)C2
• InChI: InChI=1S/C35H36FN5O2/c1-20-23-11-13-28(20)41(19-23)34(42)24-15-26(36)31-27(16-24)37-33(39(31)3)29-17-22-12-14-30(35(2,43)25-7-5-4-6-8-25)38-32(22)40(29)18-21-9-10-21/h4-8,12,14-17,20-21,23,28,43H,9-11,13,18-19H2,1-3H3
• InChIKey: HFAIDWHWWRDIRE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 76.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone (CID 167257605) is [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone.

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

The canonical SMILES for [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone is CC1C2CCC1N(C(=O)c1cc(F)c3c(c1)nc(-c1cc4ccc(C(C)(O)c5ccccc5)nc4n1CC1CC1)n3C)C2.

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

The InChIKey is HFAIDWHWWRDIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O2/c1-20-23-11-13-28(20)41(19-23)34(42)24-15-26(36)31-27(16-24)37-33(39(31)3)29-17-22-12-14-30(35(2,43)25-7-5-4-6-8-25)38-32(22)40(29)18-21-9-10-21/h4-8,12,14-17,20-21,23,28,43H,9-11,13,18-19H2,1-3H3.

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

[2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 577.70 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(cyclopropylmethyl)-6-(1-hydroxy-1-phenylethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 167257605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).