[2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid

C29H32F3N5O7SSi — CID 158388077

About [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid

[2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid (PubChem CID 158388077) has the molecular formula C29H32F3N5O7SSi and a molecular weight of 679.75 g/mol. Its IUPAC name is [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid.

Molecular Properties

• Compound Name: [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid
• PubChem CID: 158388077
• Molecular Formula: C29H32F3N5O7SSi
• Molecular Weight: 679.75 g/mol
• Exact Mass: 679.17
• IUPAC Name: [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCCCc1cnc(-c2oc3cnccc3c2OS(=O)(=O)C(F)(F)F)nc1.O=C(O)n1ncc2ccccc21
• InChI: InChI=1S/C21H26F3N3O5SSi.C8H6N2O2/c1-20(2,3)34(4,5)30-10-6-7-14-11-26-19(27-12-14)18-17(32-33(28,29)21(22,23)24)15-8-9-25-13-16(15)31-18;11-8(12)10-7-4-2-1-3-6(7)5-9-10/h8-9,11-13H,6-7,10H2,1-5H3;1-5H,(H,11,12)
• InChIKey: GWPKGVQNJPHXDA-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 159.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.75
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid?

The IUPAC name of [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid (CID 158388077) is [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid.

What is the SMILES notation for [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid?

The canonical SMILES for [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCCCc1cnc(-c2oc3cnccc3c2OS(=O)(=O)C(F)(F)F)nc1.O=C(O)n1ncc2ccccc21.

What is the InChIKey of [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid?

The InChIKey is GWPKGVQNJPHXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5SSi.C8H6N2O2/c1-20(2,3)34(4,5)30-10-6-7-14-11-26-19(27-12-14)18-17(32-33(28,29)21(22,23)24)15-8-9-25-13-16(15)31-18;11-8(12)10-7-4-2-1-3-6(7)5-9-10/h8-9,11-13H,6-7,10H2,1-5H3;1-5H,(H,11,12).

What are the key properties of [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid?

[2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid has a molecular weight of 679.75 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrimidin-2-yl]furo[2,3-c]pyridin-3-yl] trifluoromethanesulfonate;indazole-1-carboxylic acid is sourced from PubChem (CID 158388077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).