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

C18H16F3N5O3S2 — CID 168951137

IUPACN-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1ccc(C(=O)CSc2nc(C(F)(F)F)nc3nn(C4CC4)cc23)s1
InChIInChI=1S/C18H16F3N5O3S2/c19-18(20,21)17-23-15-11(6-26(25-15)9-1-2-9)16(24-17)30-8-12(28)13-4-3-10(31-13)5-22-14(29)7-27/h3-4,6,9,27H,1-2,5,7-8H2,(H,22,29)
InChIKeyUWYOFOBKTVOUHK-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.83
Rot. Bonds8

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

N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide (PubChem CID 168951137) has the molecular formula C18H16F3N5O3S2 and a molecular weight of 471.49 g/mol. Its IUPAC name is N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
PubChem CID168951137
Molecular FormulaC18H16F3N5O3S2
Molecular Weight471.49 g/mol
Exact Mass471.06
IUPAC NameN-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide
SMILESO=C(CO)NCc1ccc(C(=O)CSc2nc(C(F)(F)F)nc3nn(C4CC4)cc23)s1
InChIInChI=1S/C18H16F3N5O3S2/c19-18(20,21)17-23-15-11(6-26(25-15)9-1-2-9)16(24-17)30-8-12(28)13-4-3-10(31-13)5-22-14(29)7-27/h3-4,6,9,27H,1-2,5,7-8H2,(H,22,29)
InChIKeyUWYOFOBKTVOUHK-UHFFFAOYSA-N
XLogP2.83
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The IUPAC name of N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide (CID 168951137) is N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The canonical SMILES for N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide is O=C(CO)NCc1ccc(C(=O)CSc2nc(C(F)(F)F)nc3nn(C4CC4)cc23)s1.
What is the InChIKey of N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
The InChIKey is UWYOFOBKTVOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S2/c19-18(20,21)17-23-15-11(6-26(25-15)9-1-2-9)16(24-17)30-8-12(28)13-4-3-10(31-13)5-22-14(29)7-27/h3-4,6,9,27H,1-2,5,7-8H2,(H,22,29).
What are the key properties of N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide?
N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide has a molecular weight of 471.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-cyclopropyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]methyl]-2-hydroxyacetamide is sourced from PubChem (CID 168951137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).