1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone

C20H19F4N5O4S2 — CID 176571699

About 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone

1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone (PubChem CID 176571699) has the molecular formula C20H19F4N5O4S2 and a molecular weight of 533.53 g/mol. Its IUPAC name is 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone
• PubChem CID: 176571699
• Molecular Formula: C20H19F4N5O4S2
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.08
• IUPAC Name: 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone
• SMILES: COCCn1ncc2c(SCC(=O)c3ccc(C4(F)CN(C(=O)CO)C4)s3)nc(C(F)(F)F)nc21
• InChI: InChI=1S/C20H19F4N5O4S2/c1-33-5-4-29-16-11(6-25-29)17(27-18(26-16)20(22,23)24)34-8-12(31)13-2-3-14(35-13)19(21)9-28(10-19)15(32)7-30/h2-3,6,30H,4-5,7-10H2,1H3
• InChIKey: LLFNNRYWKSIWAA-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone (CID 176571699) is 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone is COCCn1ncc2c(SCC(=O)c3ccc(C4(F)CN(C(=O)CO)C4)s3)nc(C(F)(F)F)nc21.

What is the InChIKey of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone?

The InChIKey is LLFNNRYWKSIWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O4S2/c1-33-5-4-29-16-11(6-25-29)17(27-18(26-16)20(22,23)24)34-8-12(31)13-2-3-14(35-13)19(21)9-28(10-19)15(32)7-30/h2-3,6,30H,4-5,7-10H2,1H3.

What are the key properties of 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone?

1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone has a molecular weight of 533.53 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-3-[5-[2-[1-(2-methoxyethyl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]thiophen-2-yl]azetidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 176571699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).