5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane

C17H17ClF2N4O4 — CID 171553284

IUPAC5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1cc2nc(Oc3ncc(Cl)cc3OCC(F)F)ccn2n1
InChIInChI=1S/C14H9ClF2N4O3.C3H8O/c15-8-3-10(23-7-11(16)17)14(18-5-8)24-13-1-2-21-12(19-13)4-9(6-22)20-21;1-3-4-2/h1-6,11H,7H2;3H2,1-2H3
InChIKeyOGOLHKFAGPEKCV-UHFFFAOYSA-N
MW414.80 g/mol
LogP3.68
Rot. Bonds7

About 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane

5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane (PubChem CID 171553284) has the molecular formula C17H17ClF2N4O4 and a molecular weight of 414.80 g/mol. Its IUPAC name is 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane
PubChem CID171553284
Molecular FormulaC17H17ClF2N4O4
Molecular Weight414.80 g/mol
Exact Mass414.09
IUPAC Name5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1cc2nc(Oc3ncc(Cl)cc3OCC(F)F)ccn2n1
InChIInChI=1S/C14H9ClF2N4O3.C3H8O/c15-8-3-10(23-7-11(16)17)14(18-5-8)24-13-1-2-21-12(19-13)4-9(6-22)20-21;1-3-4-2/h1-6,11H,7H2;3H2,1-2H3
InChIKeyOGOLHKFAGPEKCV-UHFFFAOYSA-N
XLogP3.68
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane?
The IUPAC name of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane (CID 171553284) is 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane.
What is the SMILES notation for 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane?
The canonical SMILES for 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane is CCOC.O=Cc1cc2nc(Oc3ncc(Cl)cc3OCC(F)F)ccn2n1.
What is the InChIKey of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane?
The InChIKey is OGOLHKFAGPEKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N4O3.C3H8O/c15-8-3-10(23-7-11(16)17)14(18-5-8)24-13-1-2-21-12(19-13)4-9(6-22)20-21;1-3-4-2/h1-6,11H,7H2;3H2,1-2H3.
What are the key properties of 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane?
5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane has a molecular weight of 414.80 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-3-(2,2-difluoroethoxy)-2-pyridinyl]oxy]pyrazolo[1,5-a]pyrimidine-2-carbaldehyde;methoxyethane is sourced from PubChem (CID 171553284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).