5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C21H25F3N6O4S — CID 10391756

About 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 10391756) has the molecular formula C21H25F3N6O4S and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
• PubChem CID: 10391756
• Molecular Formula: C21H25F3N6O4S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.16
• IUPAC Name: 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
• SMILES: CS(=O)(=O)N1CCCCC1C(O)CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N6O4S/c1-35(33,34)30-7-3-2-4-16(30)17(31)11-25-19-14(21(22,23)24)10-26-20(29-19)27-13-5-6-15-12(8-13)9-18(32)28-15/h5-6,8,10,16-17,31H,2-4,7,9,11H2,1H3,(H,28,32)(H2,25,26,27,29)
• InChIKey: VHRYCDUAQNREAB-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?

The IUPAC name of 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 10391756) is 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

What is the SMILES notation for 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?

The canonical SMILES for 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is CS(=O)(=O)N1CCCCC1C(O)CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F.

What is the InChIKey of 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?

The InChIKey is VHRYCDUAQNREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O4S/c1-35(33,34)30-7-3-2-4-16(30)17(31)11-25-19-14(21(22,23)24)10-26-20(29-19)27-13-5-6-15-12(8-13)9-18(32)28-15/h5-6,8,10,16-17,31H,2-4,7,9,11H2,1H3,(H,28,32)(H2,25,26,27,29).

What are the key properties of 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?

5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 514.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 10391756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).