2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C26H37F3N6O2Si — CID 131733264

About 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 131733264) has the molecular formula C26H37F3N6O2Si and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 131733264
• Molecular Formula: C26H37F3N6O2Si
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(C)C(Nc1cncc(-c2cn(COCC[Si](C)(C)C)c3ncc(CN)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C26H37F3N6O2Si/c1-17(2)23(25(36)33-15-26(27,28)29)34-20-9-19(12-31-13-20)22-14-35(16-37-6-7-38(3,4)5)24-21(22)8-18(10-30)11-32-24/h8-9,11-14,17,23,34H,6-7,10,15-16,30H2,1-5H3,(H,33,36)
• InChIKey: BTQLOWWPMKWVIE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 131733264) is 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)C(Nc1cncc(-c2cn(COCC[Si](C)(C)C)c3ncc(CN)cc23)c1)C(=O)NCC(F)(F)F.

What is the InChIKey of 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is BTQLOWWPMKWVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3N6O2Si/c1-17(2)23(25(36)33-15-26(27,28)29)34-20-9-19(12-31-13-20)22-14-35(16-37-6-7-38(3,4)5)24-21(22)8-18(10-30)11-32-24/h8-9,11-14,17,23,34H,6-7,10,15-16,30H2,1-5H3,(H,33,36).

What are the key properties of 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 550.70 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-(aminomethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 131733264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).