4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide

C21H19Cl3FN7OS2 — CID 141230738

IUPAC4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide
SMILESO=C(NCC(Cl)(Cl)Cl)c1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C21H19Cl3FN7OS2/c22-21(23,24)8-26-17(33)12-1-5-14(6-2-12)34-19-30-15(29-18-27-11-28-35-18)7-16(31-19)32-9-20(25,10-32)13-3-4-13/h1-2,5-7,11,13H,3-4,8-10H2,(H,26,33)(H,27,28,29,30,31)
InChIKeyYDIALKMSOZERNL-UHFFFAOYSA-N
MW574.92 g/mol
LogP5.26
Rot. Bonds8

About 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide

4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide (PubChem CID 141230738) has the molecular formula C21H19Cl3FN7OS2 and a molecular weight of 574.92 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide.

Molecular Properties

Compound Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide
PubChem CID141230738
Molecular FormulaC21H19Cl3FN7OS2
Molecular Weight574.92 g/mol
Exact Mass573.01
IUPAC Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide
SMILESO=C(NCC(Cl)(Cl)Cl)c1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C21H19Cl3FN7OS2/c22-21(23,24)8-26-17(33)12-1-5-14(6-2-12)34-19-30-15(29-18-27-11-28-35-18)7-16(31-19)32-9-20(25,10-32)13-3-4-13/h1-2,5-7,11,13H,3-4,8-10H2,(H,26,33)(H,27,28,29,30,31)
InChIKeyYDIALKMSOZERNL-UHFFFAOYSA-N
XLogP5.26
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide?
The IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide (CID 141230738) is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide.
What is the SMILES notation for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide?
The canonical SMILES for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide is O=C(NCC(Cl)(Cl)Cl)c1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1.
What is the InChIKey of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide?
The InChIKey is YDIALKMSOZERNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3FN7OS2/c22-21(23,24)8-26-17(33)12-1-5-14(6-2-12)34-19-30-15(29-18-27-11-28-35-18)7-16(31-19)32-9-20(25,10-32)13-3-4-13/h1-2,5-7,11,13H,3-4,8-10H2,(H,26,33)(H,27,28,29,30,31).
What are the key properties of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide?
4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide has a molecular weight of 574.92 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trichloroethyl)benzamide is sourced from PubChem (CID 141230738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).