methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate

C35H35FN6O4 — CID 167257627

About methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate

methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate (PubChem CID 167257627) has the molecular formula C35H35FN6O4 and a molecular weight of 622.70 g/mol. Its IUPAC name is methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate
• PubChem CID: 167257627
• Molecular Formula: C35H35FN6O4
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.27
• IUPAC Name: methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6C7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F
• InChI: InChI=1S/C35H35FN6O4/c1-40-31-26(13-22(15-29(31)45-2)34(43)42-17-21-8-11-27(42)30(21)37)39-33(40)28-14-20-7-10-25(38-32(20)41(28)16-18-4-5-18)19-6-9-23(24(36)12-19)35(44)46-3/h6-7,9-10,12-15,18,21,27,30H,4-5,8,11,16-17,37H2,1-3H3
• InChIKey: DYQIQCXLEJFKBQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate (CID 167257627) is methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc3cc(-c4nc5cc(C(=O)N6CC7CCC6C7N)cc(OC)c5n4C)n(CC4CC4)c3n2)cc1F.

What is the InChIKey of methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate?

The InChIKey is DYQIQCXLEJFKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O4/c1-40-31-26(13-22(15-29(31)45-2)34(43)42-17-21-8-11-27(42)30(21)37)39-33(40)28-14-20-7-10-25(38-32(20)41(28)16-18-4-5-18)19-6-9-23(24(36)12-19)35(44)46-3/h6-7,9-10,12-15,18,21,27,30H,4-5,8,11,16-17,37H2,1-3H3.

What are the key properties of methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate?

methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate has a molecular weight of 622.70 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorobenzoate is sourced from PubChem (CID 167257627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).