6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine

C24H28F3N7O3S — CID 58074090

About 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine

6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 58074090) has the molecular formula C24H28F3N7O3S and a molecular weight of 551.60 g/mol. Its IUPAC name is 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine
• PubChem CID: 58074090
• Molecular Formula: C24H28F3N7O3S
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.19
• IUPAC Name: 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine
• SMILES: CC(C)c1noc(N2CCC(N(c3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)C(F)(F)F)CC2)n1
• InChI: InChI=1S/C24H28F3N7O3S/c1-15(2)22-30-23(37-31-22)32-9-7-17(8-10-32)34(24(25,26)27)21-13-20(28-14-29-21)33-11-6-16-12-18(38(3,35)36)4-5-19(16)33/h4-5,12-15,17H,6-11H2,1-3H3
• InChIKey: KOHWFUOMWLTPDC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 108.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

The IUPAC name of 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine (CID 58074090) is 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

The canonical SMILES for 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine is CC(C)c1noc(N2CCC(N(c3cc(N4CCc5cc(S(C)(=O)=O)ccc54)ncn3)C(F)(F)F)CC2)n1.

What is the InChIKey of 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

The InChIKey is KOHWFUOMWLTPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O3S/c1-15(2)22-30-23(37-31-22)32-9-7-17(8-10-32)34(24(25,26)27)21-13-20(28-14-29-21)33-11-6-16-12-18(38(3,35)36)4-5-19(16)33/h4-5,12-15,17H,6-11H2,1-3H3.

What are the key properties of 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine?

6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 551.60 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)-N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-N-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 58074090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).