6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde

C21H18F3N7O3 — CID 154929126

IUPAC6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
SMILESCc1nnc(C2CCC2c2nc3c(c(C=O)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)o1
InChIInChI=1S/C21H18F3N7O3/c1-9(11-3-6-15(25-7-11)21(22,23)24)31-18-16(14(8-32)30-31)19(33)27-17(26-18)12-4-5-13(12)20-29-28-10(2)34-20/h3,6-9,12-13H,4-5H2,1-2H3,(H,26,27,33)
InChIKeyFZTPRJXCFXINBX-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.31
Rot. Bonds5

About 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde

6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde (PubChem CID 154929126) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
PubChem CID154929126
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
SMILESCc1nnc(C2CCC2c2nc3c(c(C=O)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)o1
InChIInChI=1S/C21H18F3N7O3/c1-9(11-3-6-15(25-7-11)21(22,23)24)31-18-16(14(8-32)30-31)19(33)27-17(26-18)12-4-5-13(12)20-29-28-10(2)34-20/h3,6-9,12-13H,4-5H2,1-2H3,(H,26,27,33)
InChIKeyFZTPRJXCFXINBX-UHFFFAOYSA-N
XLogP3.31
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
The IUPAC name of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde (CID 154929126) is 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
The canonical SMILES for 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde is Cc1nnc(C2CCC2c2nc3c(c(C=O)nn3C(C)c3ccc(C(F)(F)F)nc3)c(=O)[nH]2)o1.
What is the InChIKey of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
The InChIKey is FZTPRJXCFXINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-9(11-3-6-15(25-7-11)21(22,23)24)31-18-16(14(8-32)30-31)19(33)27-17(26-18)12-4-5-13(12)20-29-28-10(2)34-20/h3,6-9,12-13H,4-5H2,1-2H3,(H,26,27,33).
What are the key properties of 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde?
6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde has a molecular weight of 473.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-methyl-1,3,4-oxadiazol-2-yl)cyclobutyl]-4-oxo-1-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 154929126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).