[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate

C14H9F6N3O4S2 — CID 171096108

IUPAC[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1nsc(OS(=O)(=O)C(F)(F)F)c1C1CC1
InChIInChI=1S/C14H9F6N3O4S2/c15-13(16,17)8-5-7(3-4-21-8)22-11(24)10-9(6-1-2-6)12(28-23-10)27-29(25,26)14(18,19)20/h3-6H,1-2H2,(H,21,22,24)
InChIKeyNKWUNMDUARFFJG-UHFFFAOYSA-N
MW461.37 g/mol
LogP3.91
Rot. Bonds5

About [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate

[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate (PubChem CID 171096108) has the molecular formula C14H9F6N3O4S2 and a molecular weight of 461.37 g/mol. Its IUPAC name is [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate
PubChem CID171096108
Molecular FormulaC14H9F6N3O4S2
Molecular Weight461.37 g/mol
Exact Mass460.99
IUPAC Name[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate
SMILESO=C(Nc1ccnc(C(F)(F)F)c1)c1nsc(OS(=O)(=O)C(F)(F)F)c1C1CC1
InChIInChI=1S/C14H9F6N3O4S2/c15-13(16,17)8-5-7(3-4-21-8)22-11(24)10-9(6-1-2-6)12(28-23-10)27-29(25,26)14(18,19)20/h3-6H,1-2H2,(H,21,22,24)
InChIKeyNKWUNMDUARFFJG-UHFFFAOYSA-N
XLogP3.91
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

4-cyclopropyl-3-(5-fluoro-3-pyridinyl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171096301
4-cyclopropyl-3-imidazo[1,2-a]pyridin-7-yl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171095854
4-cyclopropyl-3-(2-methylbenzotriazol-4-yl)-N-[2-(trifluoromethyl)-4-pyridinyl]-1,2-thiazole-5-carboxamide
CID 171095920
5-chloro-2-hydroxy-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
CID 168876082
3-cyclopropyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
CID 112735039
2-chloro-6-methoxy-N-[2-(trifluoromethyl)-4-pyridinyl]pyrimidine-4-carboxamide
CID 163252999
3-fluoro-1-methyl-4-(propan-2-ylsulfamoyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295593
2-[(2,3,4,5,6-pentafluorophenoxy)amino]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 130387825
4-cyclopropyl-2-(trifluoromethyl)pyridine
CID 143990430
2,2-dimethyl-3-phenyl-N-[2-(trifluoromethyl)-4-pyridinyl]cyclopropane-1-carboxamide
CID 118160738
(2R)-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]propanoic acid
CID 122049884
2-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 11716131

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate (CID 171096108) is [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate is O=C(Nc1ccnc(C(F)(F)F)c1)c1nsc(OS(=O)(=O)C(F)(F)F)c1C1CC1.
What is the InChIKey of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
The InChIKey is NKWUNMDUARFFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O4S2/c15-13(16,17)8-5-7(3-4-21-8)22-11(24)10-9(6-1-2-6)12(28-23-10)27-29(25,26)14(18,19)20/h3-6H,1-2H2,(H,21,22,24).
What are the key properties of [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate?
[4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate has a molecular weight of 461.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-3-[[2-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1,2-thiazol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 171096108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).