Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate

C₃₁H₄₀F₂N₆O₃Si — CID 155634609

About Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate

Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate (PubChem CID 155634609) has the molecular formula C₃₁H₄₀F₂N₆O₃Si and a molecular weight of 610.78 g/mol. Its IUPAC name is benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate
• PubChem CID: 155634609
• Molecular Formula: C₃₁H₄₀F₂N₆O₃Si
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.29
• IUPAC Name: benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate
• SMILES: C[C@H]1C[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C31H40F2N6O3Si/c1-22-16-24(19-38(18-22)31(40)42-20-23-8-6-5-7-9-23)35-28-25-10-12-37(21-41-14-15-43(2,3)4)29(25)34-17-26(28)27-11-13-39(36-27)30(32)33/h5-13,17,22,24,30H,14-16,18-21H2,1-4H3,(H,34,35)/t22-,24+/m0/s1
• InChIKey: XEQBJHGMJLBGBE-LADGPHEKSA-N
• XLogP: 7.07
• TPSA: 86.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
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 Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?

The IUPAC name of Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate (CID 155634609) is benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate.

What is the SMILES notation for Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?

The canonical SMILES for Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate is C[C@H]1C[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3c2ccn3COCC[Si](C)(C)C)CN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?

The InChIKey is XEQBJHGMJLBGBE-LADGPHEKSA-N. The full InChI is InChI=1S/C31H40F2N6O3Si/c1-22-16-24(19-38(18-22)31(40)42-20-23-8-6-5-7-9-23)35-28-25-10-12-37(21-41-14-15-43(2,3)4)29(25)34-17-26(28)27-11-13-39(36-27)30(32)33/h5-13,17,22,24,30H,14-16,18-21H2,1-4H3,(H,34,35)/t22-,24+/m0/s1.

What are the key properties of Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate?

Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate has a molecular weight of 610.78 g/mol, XLogP of 7.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (3R,5S)-3-[[5-[1-(difluoromethyl)pyrazol-3-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 155634609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155634609 — identifiers, structure, computed properties (public domain)

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