2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

C19H14F4N6O3S — CID 46946846

IUPAC2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(C(F)(F)F)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C19H14F4N6O3S/c1-27-13-6-24-29(15(13)16(31)28(2)18(27)32)7-14(30)26-17-25-12(8-33-17)9-3-4-10(11(20)5-9)19(21,22)23/h3-6,8H,7H2,1-2H3,(H,25,26,30)
InChIKeyHMMGLBUQNURFMX-UHFFFAOYSA-N
MW482.42 g/mol
LogP2.35
Rot. Bonds4

About 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 46946846) has the molecular formula C19H14F4N6O3S and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID46946846
Molecular FormulaC19H14F4N6O3S
Molecular Weight482.42 g/mol
Exact Mass482.08
IUPAC Name2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(C(F)(F)F)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C19H14F4N6O3S/c1-27-13-6-24-29(15(13)16(31)28(2)18(27)32)7-14(30)26-17-25-12(8-33-17)9-3-4-10(11(20)5-9)19(21,22)23/h3-6,8H,7H2,1-2H3,(H,25,26,30)
InChIKeyHMMGLBUQNURFMX-UHFFFAOYSA-N
XLogP2.35
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 46946846) is 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3ccc(C(F)(F)F)c(F)c3)cs2)n(C)c1=O.
What is the InChIKey of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is HMMGLBUQNURFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6O3S/c1-27-13-6-24-29(15(13)16(31)28(2)18(27)32)7-14(30)26-17-25-12(8-33-17)9-3-4-10(11(20)5-9)19(21,22)23/h3-6,8H,7H2,1-2H3,(H,25,26,30).
What are the key properties of 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 482.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 46946846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).