2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C23H13F6N5O — CID 71622627

IUPAC2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2c(F)cccc2F)cn1
InChIInChI=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
InChIKeyROTZQOSXIXBHAA-UHFFFAOYSA-N
MW489.38 g/mol
LogP3.70
Rot. Bonds5

About 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (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 Name2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71622627
Molecular FormulaC23H13F6N5O
Molecular Weight489.38 g/mol
Exact Mass489.10
IUPAC Name2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2c(F)cccc2F)cn1
InChIInChI=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
InChIKeyROTZQOSXIXBHAA-UHFFFAOYSA-N
XLogP3.70
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (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 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2c(F)cccc2F)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
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 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol 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 2-(2,4-difluorophenyl)-1-[5-[2-(2,6-difluorophenyl)ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71622627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).