2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid

C78H79BrF5N13O8 — CID 167557600

About 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid

2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 167557600) has the molecular formula C78H79BrF5N13O8 and a molecular weight of 1501.47 g/mol. Its IUPAC name is 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167557600
• Molecular Formula: C78H79BrF5N13O8
• Molecular Weight: 1501.47 g/mol
• Exact Mass: 1499.53
• IUPAC Name: 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC4(CCC4)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ccc(C(C)CC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)C(=O)NCC)cc32)cc1
• InChI: InChI=1S/C27H30N4O3.C26H27F2N5O2.C23H21BrN4O.C2HF3O2/c1-17(14-26(28)34)19-4-9-23-24(15-19)31(21-7-5-20(29-3)6-8-21)18(2)27(23)25(33)16-30-12-10-22(32)11-13-30;1-4-30-25(35)26(27,28)18-14-21-24(31-15-18)23(22(34)16-32-12-6-5-7-13-32)17(2)33(21)20-10-8-19(29-3)9-11-20;1-15-21(20(29)12-27-13-23(14-27)8-3-9-23)22-19(10-16(24)11-26-22)28(15)18-6-4-17(25-2)5-7-18;3-2(4,5)1(6)7/h4-9,15,17,22,32H,10-14,16H2,1-2H3,(H2,28,34);8-11,14-15H,4-7,12-13,16H2,1-2H3,(H,30,35);4-7,10-11H,3,8-9,12-14H2,1H3;(H,6,7)
• InChIKey: JVUVEGMTHZCTGE-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 244.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.47
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid (CID 167557600) is 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC4(CCC4)C3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ccc(C(C)CC(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C(F)(F)C(=O)NCC)cc32)cc1.

What is the InChIKey of 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is JVUVEGMTHZCTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C26H27F2N5O2.C23H21BrN4O.C2HF3O2/c1-17(14-26(28)34)19-4-9-23-24(15-19)31(21-7-5-20(29-3)6-8-21)18(2)27(23)25(33)16-30-12-10-22(32)11-13-30;1-4-30-25(35)26(27,28)18-14-21-24(31-15-18)23(22(34)16-32-12-6-5-7-13-32)17(2)33(21)20-10-8-19(29-3)9-11-20;1-15-21(20(29)12-27-13-23(14-27)8-3-9-23)22-19(10-16(24)11-26-22)28(15)18-6-4-17(25-2)5-7-18;3-2(4,5)1(6)7/h4-9,15,17,22,32H,10-14,16H2,1-2H3,(H2,28,34);8-11,14-15H,4-7,12-13,16H2,1-2H3,(H,30,35);4-7,10-11H,3,8-9,12-14H2,1H3;(H,6,7).

What are the key properties of 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid?

2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 1501.47 g/mol, XLogP of 14.84, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-azaspiro[3.3]heptan-2-yl)-1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]ethanone;N-ethyl-2,2-difluoro-2-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]acetamide;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylindol-6-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167557600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).