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

C27H31F2N5O3Si — CID 140726703

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

N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (PubChem CID 140726703) has the molecular formula C27H31F2N5O3Si and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-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-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• PubChem CID: 140726703
• Molecular Formula: C27H31F2N5O3Si
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.22
• IUPAC Name: N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2c(-c3cccc(C(F)F)n3)c3nccc(CO)c3n2COCC[Si](C)(C)C)ccn1
• InChI: InChI=1S/C27H31F2N5O3Si/c1-17(36)32-22-14-18(8-10-30-22)25-23(20-6-5-7-21(33-20)27(28)29)24-26(19(15-35)9-11-31-24)34(25)16-37-12-13-38(2,3)4/h5-11,14,27,35H,12-13,15-16H2,1-4H3,(H,30,32,36)
• InChIKey: MROZLTDVEOECCU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
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 N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-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-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide (CID 140726703) is N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2c(-c3cccc(C(F)F)n3)c3nccc(CO)c3n2COCC[Si](C)(C)C)ccn1.

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

The InChIKey is MROZLTDVEOECCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O3Si/c1-17(36)32-22-14-18(8-10-30-22)25-23(20-6-5-7-21(33-20)27(28)29)24-26(19(15-35)9-11-31-24)34(25)16-37-12-13-38(2,3)4/h5-11,14,27,35H,12-13,15-16H2,1-4H3,(H,30,32,36).

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

N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide has a molecular weight of 539.66 g/mol, XLogP of 5.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 140726703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).