5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol

C24H23F4N7OS — CID 91299223

About 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol

5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol (PubChem CID 91299223) has the molecular formula C24H23F4N7OS and a molecular weight of 533.56 g/mol. Its IUPAC name is 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol.

Molecular Properties

• Compound Name: 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
• PubChem CID: 91299223
• Molecular Formula: C24H23F4N7OS
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.16
• IUPAC Name: 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol
• SMILES: Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4c(O)n(CC(F)(F)F)cc4c3)n2)n[nH]1
• InChI: InChI=1S/C24H23F4N7OS/c1-13-6-19(33-32-13)29-18-8-20(35-10-23(25,11-35)15-2-3-15)31-22(30-18)37-16-4-5-17-14(7-16)9-34(21(17)36)12-24(26,27)28/h4-9,15,36H,2-3,10-12H2,1H3,(H2,29,30,31,32,33)
• InChIKey: WNDDMQZULGKQGZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 94.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?

The IUPAC name of 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol (CID 91299223) is 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol.

What is the SMILES notation for 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?

The canonical SMILES for 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol is Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(Sc3ccc4c(O)n(CC(F)(F)F)cc4c3)n2)n[nH]1.

What is the InChIKey of 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?

The InChIKey is WNDDMQZULGKQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7OS/c1-13-6-19(33-32-13)29-18-8-20(35-10-23(25,11-35)15-2-3-15)31-22(30-18)37-16-4-5-17-14(7-16)9-34(21(17)36)12-24(26,27)28/h4-9,15,36H,2-3,10-12H2,1H3,(H2,29,30,31,32,33).

What are the key properties of 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol?

5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol has a molecular weight of 533.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-2-(2,2,2-trifluoroethyl)isoindol-1-ol is sourced from PubChem (CID 91299223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).