4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole

C23H19FN4O2S — CID 50792861

IUPAC4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1COc1cc(C)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIInChI=1S/C23H19FN4O2S/c1-13-10-20(29-12-18-15(3)30-23(25-18)19-8-5-9-31-19)26-22-21(13)14(2)27-28(22)17-7-4-6-16(24)11-17/h4-11H,12H2,1-3H3
InChIKeyVPIWVWWWMGTHCM-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.78
Rot. Bonds5

About 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole

4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole (PubChem CID 50792861) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
PubChem CID50792861
Molecular FormulaC23H19FN4O2S
Molecular Weight434.50 g/mol
Exact Mass434.12
IUPAC Name4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1COc1cc(C)c2c(C)nn(-c3cccc(F)c3)c2n1
InChIInChI=1S/C23H19FN4O2S/c1-13-10-20(29-12-18-15(3)30-23(25-18)19-8-5-9-31-19)26-22-21(13)14(2)27-28(22)17-7-4-6-16(24)11-17/h4-11H,12H2,1-3H3
InChIKeyVPIWVWWWMGTHCM-UHFFFAOYSA-N
XLogP5.78
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole (CID 50792861) is 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole is Cc1oc(-c2cccs2)nc1COc1cc(C)c2c(C)nn(-c3cccc(F)c3)c2n1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is VPIWVWWWMGTHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-13-10-20(29-12-18-15(3)30-23(25-18)19-8-5-9-31-19)26-22-21(13)14(2)27-28(22)17-7-4-6-16(24)11-17/h4-11H,12H2,1-3H3.
What are the key properties of 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole?
4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 434.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-6-yl]oxymethyl]-5-methyl-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 50792861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).