(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H20F4N4O4 — CID 118796755

About (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796755) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 118796755
• Molecular Formula: C24H20F4N4O4
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.14
• IUPAC Name: (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ncccc12
• InChI: InChI=1S/C24H20F4N4O4/c1-12(33)15-10-31(22-14(15)4-3-7-29-22)11-20(34)32-17-8-13(17)9-18(32)23(35)30-16-5-2-6-19(21(16)25)36-24(26,27)28/h2-7,10,13,17-18H,8-9,11H2,1H3,(H,30,35)/t13-,17-,18+/m1/s1
• InChIKey: UKVLOCVDOAMGPT-XWIAVFTESA-N
• XLogP: 3.90
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796755) is (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ncccc12.

What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is UKVLOCVDOAMGPT-XWIAVFTESA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-12(33)15-10-31(22-14(15)4-3-7-29-22)11-20(34)32-17-8-13(17)9-18(32)23(35)30-16-5-2-6-19(21(16)25)36-24(26,27)28/h2-7,10,13,17-18H,8-9,11H2,1H3,(H,30,35)/t13-,17-,18+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(3-acetylpyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).