[(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate

C21H21ClFN4O6PS — CID 67544511

About [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate

[(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate (PubChem CID 67544511) has the molecular formula C21H21ClFN4O6PS and a molecular weight of 542.91 g/mol. Its IUPAC name is [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate
• PubChem CID: 67544511
• Molecular Formula: C21H21ClFN4O6PS
• Molecular Weight: 542.91 g/mol
• Exact Mass: 542.06
• IUPAC Name: [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate
• SMILES: CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)COP(=O)(O)O)cc3Cl)s2)cc1C#N
• InChI: InChI=1S/C21H21ClFN4O6PS/c1-11(2)33-18-4-3-12(5-13(18)8-24)20-26-27-21(35-20)15-6-17(23)19(7-16(15)22)31-9-14(25)10-32-34(28,29)30/h3-7,11,14H,9-10,25H2,1-2H3,(H2,28,29,30)/t14-/m1/s1
• InChIKey: AUPFSFSCPGXCKH-CQSZACIVSA-N
• XLogP: 4.14
• TPSA: 160.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.91
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate?

The IUPAC name of [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate (CID 67544511) is [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate.

What is the SMILES notation for [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate?

The canonical SMILES for [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate is CC(C)Oc1ccc(-c2nnc(-c3cc(F)c(OC[C@@H](N)COP(=O)(O)O)cc3Cl)s2)cc1C#N.

What is the InChIKey of [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate?

The InChIKey is AUPFSFSCPGXCKH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClFN4O6PS/c1-11(2)33-18-4-3-12(5-13(18)8-24)20-26-27-21(35-20)15-6-17(23)19(7-16(15)22)31-9-14(25)10-32-34(28,29)30/h3-7,11,14H,9-10,25H2,1-2H3,(H2,28,29,30)/t14-/m1/s1.

What are the key properties of [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate?

[(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate has a molecular weight of 542.91 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-amino-3-[5-chloro-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorophenoxy]propyl] dihydrogen phosphate is sourced from PubChem (CID 67544511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).