3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one

C23H20F4N6O3S — CID 171991062

About 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one

3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171991062) has the molecular formula C23H20F4N6O3S and a molecular weight of 536.51 g/mol. Its IUPAC name is 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 171991062
• Molecular Formula: C23H20F4N6O3S
• Molecular Weight: 536.51 g/mol
• Exact Mass: 536.13
• IUPAC Name: 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one
• SMILES: COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2cc(C(F)(F)F)c(C3NOC(=O)N3)s2)ncn1
• InChI: InChI=1S/C23H20F4N6O3S/c1-11-7-12-16(35-2)4-3-14(24)19(12)33(11)6-5-28-18-9-15(29-10-30-18)17-8-13(23(25,26)27)20(37-17)21-31-22(34)36-32-21/h3-4,7-10,21,32H,5-6H2,1-2H3,(H,31,34)(H,28,29,30)
• InChIKey: PIAHJOBEDJWDKO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 102.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one (CID 171991062) is 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one is COc1ccc(F)c2c1cc(C)n2CCNc1cc(-c2cc(C(F)(F)F)c(C3NOC(=O)N3)s2)ncn1.

What is the InChIKey of 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is PIAHJOBEDJWDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O3S/c1-11-7-12-16(35-2)4-3-14(24)19(12)33(11)6-5-28-18-9-15(29-10-30-18)17-8-13(23(25,26)27)20(37-17)21-31-22(34)36-32-21/h3-4,7-10,21,32H,5-6H2,1-2H3,(H,31,34)(H,28,29,30).

What are the key properties of 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one?

3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 536.51 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171991062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).