[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C33H34FN7O2 — CID 166494271

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494271) has the molecular formula C33H34FN7O2 and a molecular weight of 579.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494271
• Molecular Formula: C33H34FN7O2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.28
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(N)c(F)c5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H34FN7O2/c1-39-30-25(12-21(14-28(30)43-2)33(42)41-16-20-7-10-26(41)29(20)36)38-32(39)27-13-19-6-9-24(18-5-8-23(35)22(34)11-18)37-31(19)40(27)15-17-3-4-17/h5-6,8-9,11-14,17,20,26,29H,3-4,7,10,15-16,35-36H2,1-2H3/t20?,26?,29-/m1/s1
• InChIKey: MTBCJWLKCKFXBW-CCWBKVMBSA-N
• XLogP: 4.96
• TPSA: 117.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494271) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc(N)c(F)c5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is MTBCJWLKCKFXBW-CCWBKVMBSA-N. The full InChI is InChI=1S/C33H34FN7O2/c1-39-30-25(12-21(14-28(30)43-2)33(42)41-16-20-7-10-26(41)29(20)36)38-32(39)27-13-19-6-9-24(18-5-8-23(35)22(34)11-18)37-31(19)40(27)15-17-3-4-17/h5-6,8-9,11-14,17,20,26,29H,3-4,7,10,15-16,35-36H2,1-2H3/t20?,26?,29-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 579.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-(4-amino-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).