(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

C22H16ClF2N5O2S — CID 91588568

About (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (PubChem CID 91588568) has the molecular formula C22H16ClF2N5O2S and a molecular weight of 487.92 g/mol. Its IUPAC name is (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

Molecular Properties

• Compound Name: (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• PubChem CID: 91588568
• Molecular Formula: C22H16ClF2N5O2S
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.07
• IUPAC Name: (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• SMILES: Cc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=S)Nc3c(F)cccc3F)C2)ccc(C#N)c1Cl
• InChI: InChI=1S/C22H16ClF2N5O2S/c1-10-15(6-5-11(8-26)17(10)23)30-20(31)19-16-7-12(29(19)22(30)32)9-28(16)21(33)27-18-13(24)3-2-4-14(18)25/h2-6,12,16,31H,7,9H2,1H3,(H,27,33)/t12-,16?/m1/s1
• InChIKey: WJJGKVHAHHIIEM-ZGTOLYCTSA-N
• XLogP: 4.15
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The IUPAC name of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (CID 91588568) is (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

What is the SMILES notation for (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The canonical SMILES for (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is Cc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=S)Nc3c(F)cccc3F)C2)ccc(C#N)c1Cl.

What is the InChIKey of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The InChIKey is WJJGKVHAHHIIEM-ZGTOLYCTSA-N. The full InChI is InChI=1S/C22H16ClF2N5O2S/c1-10-15(6-5-11(8-26)17(10)23)30-20(31)19-16-7-12(29(19)22(30)32)9-28(16)21(33)27-18-13(24)3-2-4-14(18)25/h2-6,12,16,31H,7,9H2,1H3,(H,27,33)/t12-,16?/m1/s1.

What are the key properties of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide has a molecular weight of 487.92 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-N-(2,6-difluorophenyl)-5-hydroxy-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is sourced from PubChem (CID 91588568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).