N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide

C28H30F3N5O4Si — CID 140726695

About N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide

N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 140726695) has the molecular formula C28H30F3N5O4Si and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 140726695
• Molecular Formula: C28H30F3N5O4Si
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.20
• IUPAC Name: N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2c(-c3ccc(CO)cn3)c3ncc(C(=O)C(F)(F)F)cc3n2COCC[Si](C)(C)C)ccn1
• InChI: InChI=1S/C28H30F3N5O4Si/c1-17(38)35-23-12-19(7-8-32-23)26-24(21-6-5-18(15-37)13-33-21)25-22(36(26)16-40-9-10-41(2,3)4)11-20(14-34-25)27(39)28(29,30)31/h5-8,11-14,37H,9-10,15-16H2,1-4H3,(H,32,35,38)
• InChIKey: DVBCPIQXKFRKAD-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	5.67
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 N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (CID 140726695) is N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2c(-c3ccc(CO)cn3)c3ncc(C(=O)C(F)(F)F)cc3n2COCC[Si](C)(C)C)ccn1.

What is the InChIKey of N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

The InChIKey is DVBCPIQXKFRKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4Si/c1-17(38)35-23-12-19(7-8-32-23)26-24(21-6-5-18(15-37)13-33-21)25-22(36(26)16-40-9-10-41(2,3)4)11-20(14-34-25)27(39)28(29,30)31/h5-8,11-14,37H,9-10,15-16H2,1-4H3,(H,32,35,38).

What are the key properties of N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide?

N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 585.66 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[5-(hydroxymethyl)-2-pyridinyl]-6-(2,2,2-trifluoroacetyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 140726695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).