3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C23H22ClF2N5O2S — CID 169251833

About 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 169251833) has the molecular formula C23H22ClF2N5O2S and a molecular weight of 505.98 g/mol. Its IUPAC name is 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 169251833
• Molecular Formula: C23H22ClF2N5O2S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.12
• IUPAC Name: 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CN(S)Nc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OC(F)F)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C23H22ClF2N5O2S/c1-23(2,16-10-14(12-27)20(19(24)11-16)33-21(25)26)15-4-6-18(7-5-15)32-13-17-8-9-28-22(29-17)30-31(3)34/h4-11,21,34H,13H2,1-3H3,(H,28,29,30)
• InChIKey: JVMGSZZPMOAQGV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 83.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 169251833) is 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CN(S)Nc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OC(F)F)c(C#N)c3)cc2)n1.

What is the InChIKey of 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is JVMGSZZPMOAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2S/c1-23(2,16-10-14(12-27)20(19(24)11-16)33-21(25)26)15-4-6-18(7-5-15)32-13-17-8-9-28-22(29-17)30-31(3)34/h4-11,21,34H,13H2,1-3H3,(H,28,29,30).

What are the key properties of 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 505.98 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(difluoromethoxy)-5-[2-[4-[[2-(2-methyl-2-sulfanylhydrazinyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 169251833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).