2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide

C18H18F3N5O3S2 — CID 168950878

IUPAC2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide
SMILESCn1cc2c(SCC(=O)c3ccc(CNC(=O)C(C)(C)O)s3)nc(C(F)(F)F)nc2n1
InChIInChI=1S/C18H18F3N5O3S2/c1-17(2,29)16(28)22-6-9-4-5-12(31-9)11(27)8-30-14-10-7-26(3)25-13(10)23-15(24-14)18(19,20)21/h4-5,7,29H,6,8H2,1-3H3,(H,22,28)
InChIKeyHMDDGARDVSPZNP-UHFFFAOYSA-N
MW473.50 g/mol
LogP2.81
Rot. Bonds7

About 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide

2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide (PubChem CID 168950878) has the molecular formula C18H18F3N5O3S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide
PubChem CID168950878
Molecular FormulaC18H18F3N5O3S2
Molecular Weight473.50 g/mol
Exact Mass473.08
IUPAC Name2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide
SMILESCn1cc2c(SCC(=O)c3ccc(CNC(=O)C(C)(C)O)s3)nc(C(F)(F)F)nc2n1
InChIInChI=1S/C18H18F3N5O3S2/c1-17(2,29)16(28)22-6-9-4-5-12(31-9)11(27)8-30-14-10-7-26(3)25-13(10)23-15(24-14)18(19,20)21/h4-5,7,29H,6,8H2,1-3H3,(H,22,28)
InChIKeyHMDDGARDVSPZNP-UHFFFAOYSA-N
XLogP2.81
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide?
The IUPAC name of 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide (CID 168950878) is 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide.
What is the SMILES notation for 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide?
The canonical SMILES for 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide is Cn1cc2c(SCC(=O)c3ccc(CNC(=O)C(C)(C)O)s3)nc(C(F)(F)F)nc2n1.
What is the InChIKey of 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide?
The InChIKey is HMDDGARDVSPZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S2/c1-17(2,29)16(28)22-6-9-4-5-12(31-9)11(27)8-30-14-10-7-26(3)25-13(10)23-15(24-14)18(19,20)21/h4-5,7,29H,6,8H2,1-3H3,(H,22,28).
What are the key properties of 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide?
2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide has a molecular weight of 473.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-N-[[5-[2-[2-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]propanamide is sourced from PubChem (CID 168950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).