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

C21H19F4N7OS2 — CID 25117381

IUPAC4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(Sc2nc(Nc3nncs3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C21H19F4N7OS2/c22-20(13-3-4-13)9-32(10-20)16-7-15(29-19-31-27-11-34-19)28-18(30-16)35-14-5-1-12(2-6-14)17(33)26-8-21(23,24)25/h1-2,5-7,11,13H,3-4,8-10H2,(H,26,33)(H,28,29,30,31)
InChIKeyWKQDRIVFAYFDJF-UHFFFAOYSA-N
MW525.56 g/mol
LogP4.45
Rot. Bonds8

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

4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 25117381) has the molecular formula C21H19F4N7OS2 and a molecular weight of 525.56 g/mol. Its IUPAC name is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID25117381
Molecular FormulaC21H19F4N7OS2
Molecular Weight525.56 g/mol
Exact Mass525.10
IUPAC Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(Sc2nc(Nc3nncs3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C21H19F4N7OS2/c22-20(13-3-4-13)9-32(10-20)16-7-15(29-19-31-27-11-34-19)28-18(30-16)35-14-5-1-12(2-6-14)17(33)26-8-21(23,24)25/h1-2,5-7,11,13H,3-4,8-10H2,(H,26,33)(H,28,29,30,31)
InChIKeyWKQDRIVFAYFDJF-UHFFFAOYSA-N
XLogP4.45
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide (CID 25117381) is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(Sc2nc(Nc3nncs3)cc(N3CC(F)(C4CC4)C3)n2)cc1.
What is the InChIKey of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is WKQDRIVFAYFDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7OS2/c22-20(13-3-4-13)9-32(10-20)16-7-15(29-19-31-27-11-34-19)28-18(30-16)35-14-5-1-12(2-6-14)17(33)26-8-21(23,24)25/h1-2,5-7,11,13H,3-4,8-10H2,(H,26,33)(H,28,29,30,31).
What are the key properties of 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 525.56 g/mol, XLogP of 4.45, 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-(1,3,4-thiadiazol-2-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 25117381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).