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

C19H15ClF3N5O2 — CID 71138460

IUPAC1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCC#CCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(Cl)cc2F)nc1
InChIInChI=1S/C19H15ClF3N5O2/c1-2-3-8-30-14-5-7-17(24-10-14)19(22,23)18(29,11-28-12-25-26-27-28)15-6-4-13(20)9-16(15)21/h4-7,9-10,12,29H,8,11H2,1H3
InChIKeyIPXIRBCEJGHIKH-UHFFFAOYSA-N
MW437.81 g/mol
LogP2.94
Rot. Bonds7

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

1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138460) has the molecular formula C19H15ClF3N5O2 and a molecular weight of 437.81 g/mol. Its IUPAC name is 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71138460
Molecular FormulaC19H15ClF3N5O2
Molecular Weight437.81 g/mol
Exact Mass437.09
IUPAC Name1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCC#CCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(Cl)cc2F)nc1
InChIInChI=1S/C19H15ClF3N5O2/c1-2-3-8-30-14-5-7-17(24-10-14)19(22,23)18(29,11-28-12-25-26-27-28)15-6-4-13(20)9-16(15)21/h4-7,9-10,12,29H,8,11H2,1H3
InChIKeyIPXIRBCEJGHIKH-UHFFFAOYSA-N
XLogP2.94
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138460) is 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CC#CCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(Cl)cc2F)nc1.
What is the InChIKey of 1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is IPXIRBCEJGHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2/c1-2-3-8-30-14-5-7-17(24-10-14)19(22,23)18(29,11-28-12-25-26-27-28)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-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-(5-but-2-ynoxy-2-pyridinyl)-2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 437.81 g/mol, XLogP of 2.94, 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-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).