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

C20H17F3N7O7PS — CID 50997304

IUPAC[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nn(COP(=O)(O)O)c(=O)o3)c2)cn1
InChIInChI=1S/C20H17F3N7O7PS/c1-2-25-18(31)28-15-4-12(17-27-14(8-39-17)20(21,22)23)13(7-26-15)10-3-11(6-24-5-10)16-29-30(19(32)37-16)9-36-38(33,34)35/h3-8H,2,9H2,1H3,(H2,33,34,35)(H2,25,26,28,31)
InChIKeyLSNPNGRMSLABKH-UHFFFAOYSA-N
MW587.43 g/mol
LogP3.31
Rot. Bonds8

About [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-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]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate (PubChem CID 50997304) has the molecular formula C20H17F3N7O7PS and a molecular weight of 587.43 g/mol. Its IUPAC name is [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-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]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate
PubChem CID50997304
Molecular FormulaC20H17F3N7O7PS
Molecular Weight587.43 g/mol
Exact Mass587.06
IUPAC Name[5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nn(COP(=O)(O)O)c(=O)o3)c2)cn1
InChIInChI=1S/C20H17F3N7O7PS/c1-2-25-18(31)28-15-4-12(17-27-14(8-39-17)20(21,22)23)13(7-26-15)10-3-11(6-24-5-10)16-29-30(19(32)37-16)9-36-38(33,34)35/h3-8H,2,9H2,1H3,(H2,33,34,35)(H2,25,26,28,31)
InChIKeyLSNPNGRMSLABKH-UHFFFAOYSA-N
XLogP3.31
TPSA194.59 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.43
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-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]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate (CID 50997304) is [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-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]-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]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nn(COP(=O)(O)O)c(=O)o3)c2)cn1.
What is the InChIKey of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate?
The InChIKey is LSNPNGRMSLABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N7O7PS/c1-2-25-18(31)28-15-4-12(17-27-14(8-39-17)20(21,22)23)13(7-26-15)10-3-11(6-24-5-10)16-29-30(19(32)37-16)9-36-38(33,34)35/h3-8H,2,9H2,1H3,(H2,33,34,35)(H2,25,26,28,31).
What are the key properties of [5-[5-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-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]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate has a molecular weight of 587.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 11 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]-3-pyridinyl]-2-oxo-1,3,4-oxadiazol-3-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 50997304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).