[(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone

C62H68F2N12O4 — CID 145330046

About [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone (PubChem CID 145330046) has the molecular formula C62H68F2N12O4 and a molecular weight of 1083.30 g/mol. Its IUPAC name is [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone
• PubChem CID: 145330046
• Molecular Formula: C62H68F2N12O4
• Molecular Weight: 1083.30 g/mol
• Exact Mass: 1082.55
• IUPAC Name: [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3Nc2ccc3cc(-c4nc5cc(C(=O)N6C[C@H]7CC[C@@H]6[C@@H]7N)cc(F)c5n4CC4CC(C)(OC)C4)n(CC4CC4)c3n2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C3CC(F)C3)c12
• InChI: InChI=1S/C62H68F2N12O4/c1-62(80-3)25-34(26-62)29-75-54-43(64)17-39(60(77)73-30-37-10-13-46(73)52(37)65)18-44(54)67-58(75)48-21-36-12-15-51(70-57(36)72(48)28-33-8-9-33)69-53-38-11-14-47(53)74(31-38)61(78)40-19-45-55(50(22-40)79-2)76(42-23-41(63)24-42)59(68-45)49-20-35-5-4-16-66-56(35)71(49)27-32-6-7-32/h4-5,12,15-22,32-34,37-38,41-42,46-47,52-53H,6-11,13-14,23-31,65H2,1-3H3,(H,69,70)/t34?,37-,38-,41?,42?,46-,47-,52-,53-,62?/m1/s1
• InChIKey: PTBRWGIWDMVZLL-XGNLGXNCSA-N
• XLogP: 10.15
• TPSA: 168.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.30
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone?

The IUPAC name of [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone (CID 145330046) is [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone?

The canonical SMILES for [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3Nc2ccc3cc(-c4nc5cc(C(=O)N6C[C@H]7CC[C@@H]6[C@@H]7N)cc(F)c5n4CC4CC(C)(OC)C4)n(CC4CC4)c3n2)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C3CC(F)C3)c12.

What is the InChIKey of [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone?

The InChIKey is PTBRWGIWDMVZLL-XGNLGXNCSA-N. The full InChI is InChI=1S/C62H68F2N12O4/c1-62(80-3)25-34(26-62)29-75-54-43(64)17-39(60(77)73-30-37-10-13-46(73)52(37)65)18-44(54)67-58(75)48-21-36-12-15-51(70-57(36)72(48)28-33-8-9-33)69-53-38-11-14-47(53)74(31-38)61(78)40-19-45-55(50(22-40)79-2)76(42-23-41(63)24-42)59(68-45)49-20-35-5-4-16-66-56(35)71(49)27-32-6-7-32/h4-5,12,15-22,32-34,37-38,41-42,46-47,52-53H,6-11,13-14,23-31,65H2,1-3H3,(H,69,70)/t34?,37-,38-,41?,42?,46-,47-,52-,53-,62?/m1/s1.

What are the key properties of [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone?

[(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone has a molecular weight of 1083.30 g/mol, XLogP of 10.15, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R)-7-[[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-fluoro-1-[(3-methoxy-3-methylcyclobutyl)methyl]benzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-(3-fluorocyclobutyl)-7-methoxybenzimidazol-5-yl]methanone is sourced from PubChem (CID 145330046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).