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

C54H61FN12O5 — CID 145329935

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329935) has the molecular formula C54H61FN12O5 and a molecular weight of 977.16 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 145329935
• Molecular Formula: C54H61FN12O5
• Molecular Weight: 977.16 g/mol
• Exact Mass: 976.49
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2CO)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cc(F)cnc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C27H29FN6O2.C27H32N6O3/c1-32-24-19(8-17(10-22(24)36-2)27(35)34-13-15-5-6-20(34)23(15)29)31-26(32)21-9-16-7-18(28)11-30-25(16)33(21)12-14-3-4-14;1-31-24-21(10-18(12-23(24)36-2)27(35)32-14-19(28)7-8-20(32)15-34)30-26(31)22-11-17-4-3-9-29-25(17)33(22)13-16-5-6-16/h7-11,14-15,20,23H,3-6,12-13,29H2,1-2H3;3-4,9-12,16,19-20,34H,5-8,13-15,28H2,1-2H3/t15-,20-,23-;19-,20-/m11/s1
• InChIKey: PIDOEIHNTDWTLX-XNZHAVPDSA-N
• XLogP: 6.64
• TPSA: 202.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.16
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 145329935) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2CO)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12.COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cc(F)cnc4n3CC3CC3)n(C)c12.

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

The InChIKey is PIDOEIHNTDWTLX-XNZHAVPDSA-N. The full InChI is InChI=1S/C27H29FN6O2.C27H32N6O3/c1-32-24-19(8-17(10-22(24)36-2)27(35)34-13-15-5-6-20(34)23(15)29)31-26(32)21-9-16-7-18(28)11-30-25(16)33(21)12-14-3-4-14;1-31-24-21(10-18(12-23(24)36-2)27(35)32-14-19(28)7-8-20(32)15-34)30-26(31)22-11-17-4-3-9-29-25(17)33(22)13-16-5-6-16/h7-11,14-15,20,23H,3-6,12-13,29H2,1-2H3;3-4,9-12,16,19-20,34H,5-8,13-15,28H2,1-2H3/t15-,20-,23-;19-,20-/m11/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 977.16 g/mol, XLogP of 6.64, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;[(2R,5R)-5-amino-2-(hydroxymethyl)piperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).