ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C17H19FN6O3S — CID 167107764

IUPACethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3(F)C(=O)NN=C3C2)NC(c2nccs2)=NC1
InChIInChI=1S/C17H19FN6O3S/c1-2-27-15(25)10-7-20-13(14-19-4-6-28-14)21-11(10)8-24-5-3-17(18)12(9-24)22-23-16(17)26/h4,6H,2-3,5,7-9H2,1H3,(H,20,21)(H,23,26)
InChIKeyBHUIWDIYAUGZSL-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.21
Rot. Bonds5

About ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167107764) has the molecular formula C17H19FN6O3S and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167107764
Molecular FormulaC17H19FN6O3S
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Nameethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCC3(F)C(=O)NN=C3C2)NC(c2nccs2)=NC1
InChIInChI=1S/C17H19FN6O3S/c1-2-27-15(25)10-7-20-13(14-19-4-6-28-14)21-11(10)8-24-5-3-17(18)12(9-24)22-23-16(17)26/h4,6H,2-3,5,7-9H2,1H3,(H,20,21)(H,23,26)
InChIKeyBHUIWDIYAUGZSL-UHFFFAOYSA-N
XLogP0.21
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167107764) is ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC3(F)C(=O)NN=C3C2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is BHUIWDIYAUGZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6O3S/c1-2-27-15(25)10-7-20-13(14-19-4-6-28-14)21-11(10)8-24-5-3-17(18)12(9-24)22-23-16(17)26/h4,6H,2-3,5,7-9H2,1H3,(H,20,21)(H,23,26).
What are the key properties of ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3a-fluoro-3-oxo-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).