[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate

C22H18F2N5O4PS — CID 59963583

About [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate (PubChem CID 59963583) has the molecular formula C22H18F2N5O4PS and a molecular weight of 517.45 g/mol. Its IUPAC name is [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
• PubChem CID: 59963583
• Molecular Formula: C22H18F2N5O4PS
• Molecular Weight: 517.45 g/mol
• Exact Mass: 517.08
• IUPAC Name: [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
• SMILES: C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OP(=O)(O)O)c1ccc(F)cc1F
• InChI: InChI=1S/C22H18F2N5O4PS/c1-14(21-28-20(10-35-21)16-4-2-15(9-25)3-5-16)22(33-34(30,31)32,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14H,11H2,1H3,(H2,30,31,32)/t14-,22?/m0/s1
• InChIKey: FLQWWCWFXRTZKE-XLEXHMCLSA-N
• XLogP: 4.36
• TPSA: 134.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate?

The IUPAC name of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate (CID 59963583) is [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate is C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)C(Cn1cncn1)(OP(=O)(O)O)c1ccc(F)cc1F.

What is the InChIKey of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate?

The InChIKey is FLQWWCWFXRTZKE-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H18F2N5O4PS/c1-14(21-28-20(10-35-21)16-4-2-15(9-25)3-5-16)22(33-34(30,31)32,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14H,11H2,1H3,(H2,30,31,32)/t14-,22?/m0/s1.

What are the key properties of [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate?

[(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate has a molecular weight of 517.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 59963583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).