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

C30H35FN6O2 — CID 166493221

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

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493221) has the molecular formula C30H35FN6O2 and a molecular weight of 530.65 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166493221
• Molecular Formula: C30H35FN6O2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.28
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCC(C)(O)c1ccc2cc(-c3nc4cc(C(=O)N5CC6CCC5[C@@H]6N)cc(F)c4n3C)n(CC3CC3)c2n1
• InChI: InChI=1S/C30H35FN6O2/c1-4-30(2,39)24-10-8-17-13-23(36(27(17)34-24)14-16-5-6-16)28-33-21-12-19(11-20(31)26(21)35(28)3)29(38)37-15-18-7-9-22(37)25(18)32/h8,10-13,16,18,22,25,39H,4-7,9,14-15,32H2,1-3H3/t18?,22?,25-,30?/m1/s1
• InChIKey: DRPQJOIECLSJTP-JTFVCTGRSA-N
• XLogP: 4.32
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone (CID 166493221) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone.

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

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is CCC(C)(O)c1ccc2cc(-c3nc4cc(C(=O)N5CC6CCC5[C@@H]6N)cc(F)c4n3C)n(CC3CC3)c2n1.

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

The InChIKey is DRPQJOIECLSJTP-JTFVCTGRSA-N. The full InChI is InChI=1S/C30H35FN6O2/c1-4-30(2,39)24-10-8-17-13-23(36(27(17)34-24)14-16-5-6-16)28-33-21-12-19(11-20(31)26(21)35(28)3)29(38)37-15-18-7-9-22(37)25(18)32/h8,10-13,16,18,22,25,39H,4-7,9,14-15,32H2,1-3H3/t18?,22?,25-,30?/m1/s1.

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

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 530.65 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-hydroxybutan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-7-fluoro-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).