S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

C22H22F3N5OS — CID 171087437

About S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine

S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (PubChem CID 171087437) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

• Compound Name: S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
• PubChem CID: 171087437
• Molecular Formula: C22H22F3N5OS
• Molecular Weight: 461.51 g/mol
• Exact Mass: 461.15
• IUPAC Name: S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine
• SMILES: NSc1ccc(Nc2ncc(C3CCC(Oc4cnccc4CC(F)(F)F)C3)cn2)cc1
• InChI: InChI=1S/C22H22F3N5OS/c23-22(24,25)10-15-7-8-27-13-20(15)31-18-4-1-14(9-18)16-11-28-21(29-12-16)30-17-2-5-19(32-26)6-3-17/h2-3,5-8,11-14,18H,1,4,9-10,26H2,(H,28,29,30)
• InChIKey: FMCOMMXGUHNRTP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?

The IUPAC name of S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine (CID 171087437) is S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine.

What is the SMILES notation for S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?

The canonical SMILES for S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is NSc1ccc(Nc2ncc(C3CCC(Oc4cnccc4CC(F)(F)F)C3)cn2)cc1.

What is the InChIKey of S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?

The InChIKey is FMCOMMXGUHNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5OS/c23-22(24,25)10-15-7-8-27-13-20(15)31-18-4-1-14(9-18)16-11-28-21(29-12-16)30-17-2-5-19(32-26)6-3-17/h2-3,5-8,11-14,18H,1,4,9-10,26H2,(H,28,29,30).

What are the key properties of S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine?

S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 461.51 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[[5-[3-[[4-(2,2,2-trifluoroethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 171087437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).