N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide

C32H40F2N6O3Si — CID 140726683

About N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide

N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 140726683) has the molecular formula C32H40F2N6O3Si and a molecular weight of 622.79 g/mol. Its IUPAC name is N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 140726683
• Molecular Formula: C32H40F2N6O3Si
• Molecular Weight: 622.79 g/mol
• Exact Mass: 622.29
• IUPAC Name: N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2c(-c3cccc(C(F)F)n3)c3nccc(OCCN4CCCC4)c3n2COCC[Si](C)(C)C)ccn1
• InChI: InChI=1S/C32H40F2N6O3Si/c1-22(41)37-27-20-23(10-12-35-27)30-28(24-8-7-9-25(38-24)32(33)34)29-31(40(30)21-42-18-19-44(2,3)4)26(11-13-36-29)43-17-16-39-14-5-6-15-39/h7-13,20,32H,5-6,14-19,21H2,1-4H3,(H,35,37,41)
• InChIKey: YDIFCMDYJRFGDW-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.79
LogP ≤ 5	6.84
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 N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (CID 140726683) is N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2c(-c3cccc(C(F)F)n3)c3nccc(OCCN4CCCC4)c3n2COCC[Si](C)(C)C)ccn1.

What is the InChIKey of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The InChIKey is YDIFCMDYJRFGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N6O3Si/c1-22(41)37-27-20-23(10-12-35-27)30-28(24-8-7-9-25(38-24)32(33)34)29-31(40(30)21-42-18-19-44(2,3)4)26(11-13-36-29)43-17-16-39-14-5-6-15-39/h7-13,20,32H,5-6,14-19,21H2,1-4H3,(H,35,37,41).

What are the key properties of N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 622.79 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(2-pyrrolidin-1-ylethoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 140726683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).