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

C32H36FN5O2 — CID 167258484

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

[2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167258484) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 167258484
• Molecular Formula: C32H36FN5O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.29
• IUPAC Name: [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: C[C@@H]1C2CCC1N(C(=O)c1cc(F)c3c(c1)nc(-c1cc4ccc(C(C)(O)C5CC5)nc4n1CC1CC1)n3C)C2
• InChI: InChI=1S/C32H36FN5O2/c1-17-20-6-10-25(17)38(16-20)31(39)21-12-23(33)28-24(13-21)34-30(36(28)3)26-14-19-7-11-27(32(2,40)22-8-9-22)35-29(19)37(26)15-18-4-5-18/h7,11-14,17-18,20,22,25,40H,4-6,8-10,15-16H2,1-3H3/t17-,20?,25?,32?/m1/s1
• InChIKey: USCWTZLIMUGFMS-ZEHUWIKBSA-N
• XLogP: 5.63
• TPSA: 76.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 167258484) is [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

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

The canonical SMILES for [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C[C@@H]1C2CCC1N(C(=O)c1cc(F)c3c(c1)nc(-c1cc4ccc(C(C)(O)C5CC5)nc4n1CC1CC1)n3C)C2.

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

The InChIKey is USCWTZLIMUGFMS-ZEHUWIKBSA-N. The full InChI is InChI=1S/C32H36FN5O2/c1-17-20-6-10-25(17)38(16-20)31(39)21-12-23(33)28-24(13-21)34-30(36(28)3)26-14-19-7-11-27(32(2,40)22-8-9-22)35-29(19)37(26)15-18-4-5-18/h7,11-14,17-18,20,22,25,40H,4-6,8-10,15-16H2,1-3H3/t17-,20?,25?,32?/m1/s1.

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

[2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 541.67 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(1-cyclopropyl-1-hydroxyethyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]-[(7R)-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 167258484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).