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

C33H32F2N6O3 — CID 166494586

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

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166494586) has the molecular formula C33H32F2N6O3 and a molecular weight of 598.65 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166494586
• Molecular Formula: C33H32F2N6O3
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.25
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5c(F)cc(O)cc5F)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C33H32F2N6O3/c1-39-30-24(9-19(11-27(30)44-2)33(43)41-15-18-6-8-25(41)29(18)36)38-32(39)26-10-17-5-7-23(28-21(34)12-20(42)13-22(28)35)37-31(17)40(26)14-16-3-4-16/h5,7,9-13,16,18,25,29,42H,3-4,6,8,14-15,36H2,1-2H3/t18-,25-,29-/m1/s1
• InChIKey: YUHZLTYIGGBRCL-VLOVYFPZSA-N
• XLogP: 5.22
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166494586) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4ccc(-c5c(F)cc(O)cc5F)nc4n3CC3CC3)n(C)c12.

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

The InChIKey is YUHZLTYIGGBRCL-VLOVYFPZSA-N. The full InChI is InChI=1S/C33H32F2N6O3/c1-39-30-24(9-19(11-27(30)44-2)33(43)41-15-18-6-8-25(41)29(18)36)38-32(39)26-10-17-5-7-23(28-21(34)12-20(42)13-22(28)35)37-31(17)40(26)14-16-3-4-16/h5,7,9-13,16,18,25,29,42H,3-4,6,8,14-15,36H2,1-2H3/t18-,25-,29-/m1/s1.

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

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 598.65 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166494586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).