[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate

C21H19F3N7O8PS — CID 50997303

About [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate

[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate (PubChem CID 50997303) has the molecular formula C21H19F3N7O8PS and a molecular weight of 617.46 g/mol. Its IUPAC name is [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate
• PubChem CID: 50997303
• Molecular Formula: C21H19F3N7O8PS
• Molecular Weight: 617.46 g/mol
• Exact Mass: 617.07
• IUPAC Name: [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nn(COP(=O)(O)O)c(=O)o3)cnc2OC)cn1
• InChI: InChI=1S/C21H19F3N7O8PS/c1-3-25-19(32)29-15-5-12(18-28-14(8-41-18)21(22,23)24)13(7-26-15)11-4-10(6-27-17(11)37-2)16-30-31(20(33)39-16)9-38-40(34,35)36/h4-8H,3,9H2,1-2H3,(H2,34,35,36)(H2,25,26,29,32)
• InChIKey: JFNGMPBEFXBCDN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 203.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.46
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate (CID 50997303) is [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate?

The canonical SMILES for [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nn(COP(=O)(O)O)c(=O)o3)cnc2OC)cn1.

What is the InChIKey of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate?

The InChIKey is JFNGMPBEFXBCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N7O8PS/c1-3-25-19(32)29-15-5-12(18-28-14(8-41-18)21(22,23)24)13(7-26-15)11-4-10(6-27-17(11)37-2)16-30-31(20(33)39-16)9-38-40(34,35)36/h4-8H,3,9H2,1-2H3,(H2,34,35,36)(H2,25,26,29,32).

What are the key properties of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate?

[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate has a molecular weight of 617.46 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 50997303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).