ROTZQOSXIXBHAA-UHFFFAOYSA-N

C₂₃H₁₃F₆N₅O — CID 71622627

About ROTZQOSXIXBHAA-UHFFFAOYSA-N

ROTZQOSXIXBHAA-UHFFFAOYSA-N (PubChem CID 71622627) has the molecular formula C₂₃H₁₃F₆N₅O and a molecular weight of 489.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: ROTZQOSXIXBHAA-UHFFFAOYSA-N
• PubChem CID: 71622627
• Molecular Formula: C₂₃H₁₃F₆N₅O
• Molecular Weight: 489.38 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2c(F)cccc2F)cn1
• InChI: InChI=1S/C23H13F6N5O/c24-15-6-8-17(20(27)10-15)22(35,12-34-13-31-32-33-34)23(28,29)21-9-5-14(11-30-21)4-7-16-18(25)2-1-3-19(16)26/h1-3,5-6,8-11,13,35H,12H2
• InChIKey: ROTZQOSXIXBHAA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.38
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ROTZQOSXIXBHAA-UHFFFAOYSA-N?

The IUPAC name of ROTZQOSXIXBHAA-UHFFFAOYSA-N (CID 71622627) is 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for ROTZQOSXIXBHAA-UHFFFAOYSA-N?

The canonical SMILES for ROTZQOSXIXBHAA-UHFFFAOYSA-N is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2c(F)cccc2F)cn1.

What is the InChIKey of ROTZQOSXIXBHAA-UHFFFAOYSA-N?

The InChIKey is ROTZQOSXIXBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F6N5O/c24-15-6-8-17(20(27)10-15)22(35,12-34-13-31-32-33-34)23(28,29)21-9-5-14(11-30-21)4-7-16-18(25)2-1-3-19(16)26/h1-3,5-6,8-11,13,35H,12H2.

What are the key properties of ROTZQOSXIXBHAA-UHFFFAOYSA-N?

ROTZQOSXIXBHAA-UHFFFAOYSA-N has a molecular weight of 489.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ROTZQOSXIXBHAA-UHFFFAOYSA-N is sourced from PubChem (CID 71622627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71622627 — identifiers, structure, computed properties (public domain)

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