4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol

C19H15F4N5O2 — CID 71621943

IUPAC4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C19H15F4N5O2/c1-12(29)2-3-13-4-7-17(24-9-13)19(22,23)18(30,10-28-11-25-26-27-28)15-6-5-14(20)8-16(15)21/h4-9,11-12,29-30H,10H2,1H3
InChIKeyXLJNXGRBROLHLK-UHFFFAOYSA-N
MW421.35 g/mol
LogP1.76
Rot. Bonds5

About 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol

4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol (PubChem CID 71621943) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
PubChem CID71621943
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol
SMILESCC(O)C#Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1
InChIInChI=1S/C19H15F4N5O2/c1-12(29)2-3-13-4-7-17(24-9-13)19(22,23)18(30,10-28-11-25-26-27-28)15-6-5-14(20)8-16(15)21/h4-9,11-12,29-30H,10H2,1H3
InChIKeyXLJNXGRBROLHLK-UHFFFAOYSA-N
XLogP1.76
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-(2,4-difluorophenyl)-1,1-difluoro-1-(5-iodo-2-pyridinyl)-3-(tetrazol-1-yl)propan-2-ol
CID 134572212
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
2-(2,4-difluorophenyl)-1-[5-[2-(3,4-difluorophenyl)ethynyl]pyrazin-2-yl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71622077
1-[5-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile
CID 161152008
1-[[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 86567944
2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 86567963
1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 86567905
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(3-propan-2-yloxypropyl)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
CID 71143730
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol
CID 71476550
1-[5-[5-(difluoromethyl)thiophen-2-yl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71477609

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol?
The IUPAC name of 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) is 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol.
What is the SMILES notation for 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol?
The canonical SMILES for 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol is CC(O)C#Cc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.
What is the InChIKey of 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol?
The InChIKey is XLJNXGRBROLHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-12(29)2-3-13-4-7-17(24-9-13)19(22,23)18(30,10-28-11-25-26-27-28)15-6-5-14(20)8-16(15)21/h4-9,11-12,29-30H,10H2,1H3.
What are the key properties of 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol?
4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol has a molecular weight of 421.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]but-3-yn-2-ol is sourced from PubChem (CID 71621943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).