[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C50H53FN12O4 — CID 145329920

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 145329920) has the molecular formula C50H53FN12O4 and a molecular weight of 905.05 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 145329920
• Molecular Formula: C50H53FN12O4
• Molecular Weight: 905.05 g/mol
• Exact Mass: 904.43
• IUPAC Name: [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4C[C@@H]5CC[C@H]4[C@H]5Nc4ccc5cc(-c6nc7cc(C(=O)N8C[C@H]9CC[C@@H]8[C@@H]9N)cc(OC)c7n6C)n(CCF)c5n4)cc(OC)c3n2C)cc2cccnc21
• InChI: InChI=1S/C50H53FN12O4/c1-6-60-36(20-26-8-7-16-53-45(26)60)47-54-32-19-31(23-39(67-5)43(32)58(47)2)50(65)63-25-29-10-13-35(63)42(29)56-40-14-11-27-21-37(61(17-15-51)46(27)57-40)48-55-33-18-30(22-38(66-4)44(33)59(48)3)49(64)62-24-28-9-12-34(62)41(28)52/h7-8,11,14,16,18-23,28-29,34-35,41-42H,6,9-10,12-13,15,17,24-25,52H2,1-5H3,(H,56,57)/t28-,29+,34-,35+,41-,42+/m1/s1
• InChIKey: YYOHJPBHGHSDSF-BKJOSNEHSA-N
• XLogP: 6.78
• TPSA: 168.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.05
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 145329920) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@@H]5CC[C@H]4[C@H]5Nc4ccc5cc(-c6nc7cc(C(=O)N8C[C@H]9CC[C@@H]8[C@@H]9N)cc(OC)c7n6C)n(CCF)c5n4)cc(OC)c3n2C)cc2cccnc21.

What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is YYOHJPBHGHSDSF-BKJOSNEHSA-N. The full InChI is InChI=1S/C50H53FN12O4/c1-6-60-36(20-26-8-7-16-53-45(26)60)47-54-32-19-31(23-39(67-5)43(32)58(47)2)50(65)63-25-29-10-13-35(63)42(29)56-40-14-11-27-21-37(61(17-15-51)46(27)57-40)48-55-33-18-30(22-38(66-4)44(33)59(48)3)49(64)62-24-28-9-12-34(62)41(28)52/h7-8,11,14,16,18-23,28-29,34-35,41-42H,6,9-10,12-13,15,17,24-25,52H2,1-5H3,(H,56,57)/t28-,29+,34-,35+,41-,42+/m1/s1.

What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 905.05 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 14 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-[6-[[(1S,4S,7S)-2-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]amino]-1-(2-fluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 145329920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).