N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C17H13F3N8O6S2 — CID 2981539

IUPACN-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)s1
InChIInChI=1S/C17H13F3N8O6S2/c1-7(29)22-13-25-26-15(35-13)36(33,34)27-16(17(18,19)20)9-10(23-12(16)31)28(14(32)24-11(9)30)6-8-3-2-4-21-5-8/h2-5,27H,6H2,1H3,(H,23,31)(H,22,25,29)(H,24,30,32)
InChIKeyWFZKQRVYUUICJF-UHFFFAOYSA-N
MW546.47 g/mol
LogP-0.52
Rot. Bonds6

About N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 2981539) has the molecular formula C17H13F3N8O6S2 and a molecular weight of 546.47 g/mol. Its IUPAC name is N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID2981539
Molecular FormulaC17H13F3N8O6S2
Molecular Weight546.47 g/mol
Exact Mass546.04
IUPAC NameN-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)s1
InChIInChI=1S/C17H13F3N8O6S2/c1-7(29)22-13-25-26-15(35-13)36(33,34)27-16(17(18,19)20)9-10(23-12(16)31)28(14(32)24-11(9)30)6-8-3-2-4-21-5-8/h2-5,27H,6H2,1H3,(H,23,31)(H,22,25,29)(H,24,30,32)
InChIKeyWFZKQRVYUUICJF-UHFFFAOYSA-N
XLogP-0.52
TPSA197.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 2981539) is N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)NC2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2cccnc2)s1.
What is the InChIKey of N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WFZKQRVYUUICJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N8O6S2/c1-7(29)22-13-25-26-15(35-13)36(33,34)27-16(17(18,19)20)9-10(23-12(16)31)28(14(32)24-11(9)30)6-8-3-2-4-21-5-8/h2-5,27H,6H2,1H3,(H,23,31)(H,22,25,29)(H,24,30,32).
What are the key properties of N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 546.47 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2,4,6-trioxo-1-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 2981539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).