(2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide

C29H38F3N7O2Si — CID 131733262

About (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide

(2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 131733262) has the molecular formula C29H38F3N7O2Si and a molecular weight of 601.75 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 131733262
• Molecular Formula: C29H38F3N7O2Si
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.28
• IUPAC Name: (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CC(C)[C@H](Nc1cncc(-c2cn(COCC[Si](C)(C)C)c3ncc(-c4cnn(C)c4)cc23)c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C29H38F3N7O2Si/c1-19(2)26(28(40)35-17-29(30,31)32)37-23-9-21(11-33-14-23)25-16-39(18-41-7-8-42(4,5)6)27-24(25)10-20(12-34-27)22-13-36-38(3)15-22/h9-16,19,26,37H,7-8,17-18H2,1-6H3,(H,35,40)/t26-/m0/s1
• InChIKey: ZACUWSBRIDSMJD-SANMLTNESA-N
• XLogP: 5.93
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 131733262) is (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@H](Nc1cncc(-c2cn(COCC[Si](C)(C)C)c3ncc(-c4cnn(C)c4)cc23)c1)C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is ZACUWSBRIDSMJD-SANMLTNESA-N. The full InChI is InChI=1S/C29H38F3N7O2Si/c1-19(2)26(28(40)35-17-29(30,31)32)37-23-9-21(11-33-14-23)25-16-39(18-41-7-8-42(4,5)6)27-24(25)10-20(12-34-27)22-13-36-38(3)15-22/h9-16,19,26,37H,7-8,17-18H2,1-6H3,(H,35,40)/t26-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide?

(2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 601.75 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[5-[5-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 131733262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).