2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

C₃₂H₄₀FN₅O₂ — CID 156711411

About 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide

2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (PubChem CID 156711411) has the molecular formula C₃₂H₄₀FN₅O₂ and a molecular weight of 545.70 g/mol. Its IUPAC name is 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 156711411
• Molecular Formula: C₃₂H₄₀FN₅O₂
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.32
• IUPAC Name: 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCCN(C(=O)[C@@H]3NC4CCC3CC4)CC2)c2ccncc21
• InChI: InChI=1S/C32H40FN5O2/c1-20(2)36(3)31(39)26-17-23(33)8-11-28(26)38-19-27(25-12-14-34-18-29(25)38)21-5-4-15-37(16-13-21)32(40)30-22-6-9-24(35-30)10-7-22/h8,11-12,14,17-22,24,30,35H,4-7,9-10,13,15-16H2,1-3H3/t21?,22?,24?,30-/m1/s1
• InChIKey: YFJWHDMPNFUFGY-ULFGFGNMSA-N
• XLogP: 5.27
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide (CID 156711411) is 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCCN(C(=O)[C@@H]3NC4CCC3CC4)CC2)c2ccncc21.

What is the InChIKey of 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

The InChIKey is YFJWHDMPNFUFGY-ULFGFGNMSA-N. The full InChI is InChI=1S/C32H40FN5O2/c1-20(2)36(3)31(39)26-17-23(33)8-11-28(26)38-19-27(25-12-14-34-18-29(25)38)21-5-4-15-37(16-13-21)32(40)30-22-6-9-24(35-30)10-7-22/h8,11-12,14,17-22,24,30,35H,4-7,9-10,13,15-16H2,1-3H3/t21?,22?,24?,30-/m1/s1.

What are the key properties of 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide?

2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 545.70 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(3R)-2-azabicyclo[2.2.2]octane-3-carbonyl]azepan-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-5-fluoro-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 156711411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156711411 — identifiers, structure, computed properties (public domain)

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