1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol

C19H15F4N5O2 — CID 71138716

IUPAC1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol
SMILESCC#CCOc1ccc(C(F)(F)C(O)(Cn2ncnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C19H15F4N5O2/c1-2-3-8-30-14-5-7-17(24-10-14)19(22,23)18(29,11-28-26-12-25-27-28)15-6-4-13(20)9-16(15)21/h4-7,9-10,12,29H,8,11H2,1H3
InChIKeyYLSNKMKINNBMNS-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.43
Rot. Bonds7

About 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol

1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol (PubChem CID 71138716) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol
PubChem CID71138716
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol
SMILESCC#CCOc1ccc(C(F)(F)C(O)(Cn2ncnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C19H15F4N5O2/c1-2-3-8-30-14-5-7-17(24-10-14)19(22,23)18(29,11-28-26-12-25-27-28)15-6-4-13(20)9-16(15)21/h4-7,9-10,12,29H,8,11H2,1H3
InChIKeyYLSNKMKINNBMNS-UHFFFAOYSA-N
XLogP2.43
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138460
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(4-fluorophenyl)ethyl]pyrazin-2-yl]-3-(tetrazol-2-yl)propan-2-ol
CID 71139062
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(pyridin-4-ylmethoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71139365
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-methoxyphenyl)pyrazin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71138859
1-[5-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 86567844
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]pyridine-2-carbonitrile
CID 71138909
1-[5-(3-chlorophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138799
4-[[6-[3-(5-bromo-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile
CID 134524236
3-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]oxy]-2-fluorobenzonitrile
CID 151733319
4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-iodo-1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile
CID 134523884
4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
CID 71621943

Frequently Asked Questions

What is the IUPAC name of 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol?
The IUPAC name of 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol (CID 71138716) is 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol.
What is the SMILES notation for 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol?
The canonical SMILES for 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol is CC#CCOc1ccc(C(F)(F)C(O)(Cn2ncnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol?
The InChIKey is YLSNKMKINNBMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-2-3-8-30-14-5-7-17(24-10-14)19(22,23)18(29,11-28-26-12-25-27-28)15-6-4-13(20)9-16(15)21/h4-7,9-10,12,29H,8,11H2,1H3.
What are the key properties of 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol?
1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol has a molecular weight of 421.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-2-ynoxy-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-2-yl)propan-2-ol is sourced from PubChem (CID 71138716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).