[(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone

C48H51FN12O2 — CID 129230112

About [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone (PubChem CID 129230112) has the molecular formula C48H51FN12O2 and a molecular weight of 847.02 g/mol. Its IUPAC name is [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 129230112
• Molecular Formula: C48H51FN12O2
• Molecular Weight: 847.02 g/mol
• Exact Mass: 846.42
• IUPAC Name: [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4ccc5cc(-c6nc7cc(C(=O)N8CCC[C@@H](N)C8)cc(F)c7n6CC)n(CC)c5n4)ccc3n2C)cc2cccnc21
• InChI: InChI=1S/C48H51FN12O2/c1-5-58-38(23-27-10-8-18-51-43(27)58)45-52-34-21-29(12-15-36(34)56(45)4)48(63)61-25-30-13-16-37(61)41(30)54-40-17-14-28-24-39(59(6-2)44(28)55-40)46-53-35-22-31(20-33(49)42(35)60(46)7-3)47(62)57-19-9-11-32(50)26-57/h8,10,12,14-15,17-18,20-24,30,32,37,41H,5-7,9,11,13,16,19,25-26,50H2,1-4H3,(H,54,55)/t30-,32-,37-,41-/m1/s1
• InChIKey: BSJXNPXNDBOIDP-MKLMFSEXSA-N
• XLogP: 7.43
• TPSA: 149.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.02
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone (CID 129230112) is [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC[C@@H]4[C@@H]5Nc4ccc5cc(-c6nc7cc(C(=O)N8CCC[C@@H](N)C8)cc(F)c7n6CC)n(CC)c5n4)ccc3n2C)cc2cccnc21.

What is the InChIKey of [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is BSJXNPXNDBOIDP-MKLMFSEXSA-N. The full InChI is InChI=1S/C48H51FN12O2/c1-5-58-38(23-27-10-8-18-51-43(27)58)45-52-34-21-29(12-15-36(34)56(45)4)48(63)61-25-30-13-16-37(61)41(30)54-40-17-14-28-24-39(59(6-2)44(28)55-40)46-53-35-22-31(20-33(49)42(35)60(46)7-3)47(62)57-19-9-11-32(50)26-57/h8,10,12,14-15,17-18,20-24,30,32,37,41H,5-7,9,11,13,16,19,25-26,50H2,1-4H3,(H,54,55)/t30-,32-,37-,41-/m1/s1.

What are the key properties of [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 847.02 g/mol, XLogP of 7.43, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-[[2-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-ethyl-7-fluorobenzimidazol-2-yl]-1-ethylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 129230112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).