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

C22H22F3N7OS2 — CID 71272834

IUPAC4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)benzamide
SMILESCC(F)(F)CNC(=O)c1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C22H22F3N7OS2/c1-21(23,24)9-26-18(33)13-2-6-15(7-3-13)34-20-30-16(29-19-27-12-28-35-19)8-17(31-20)32-10-22(25,11-32)14-4-5-14/h2-3,6-8,12,14H,4-5,9-11H2,1H3,(H,26,33)(H,27,28,29,30,31)
InChIKeyPXPPAUSDWNKCJR-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.55
Rot. Bonds9

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

4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)benzamide (PubChem CID 71272834) has the molecular formula C22H22F3N7OS2 and a molecular weight of 521.59 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-difluoropropyl)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-difluoropropyl)benzamide
PubChem CID71272834
Molecular FormulaC22H22F3N7OS2
Molecular Weight521.59 g/mol
Exact Mass521.13
IUPAC Name4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)benzamide
SMILESCC(F)(F)CNC(=O)c1ccc(Sc2nc(Nc3ncns3)cc(N3CC(F)(C4CC4)C3)n2)cc1
InChIInChI=1S/C22H22F3N7OS2/c1-21(23,24)9-26-18(33)13-2-6-15(7-3-13)34-20-30-16(29-19-27-12-28-35-19)8-17(31-20)32-10-22(25,11-32)14-4-5-14/h2-3,6-8,12,14H,4-5,9-11H2,1H3,(H,26,33)(H,27,28,29,30,31)
InChIKeyPXPPAUSDWNKCJR-UHFFFAOYSA-N
XLogP4.55
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)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-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)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-difluoropropyl)benzamide (CID 71272834) is 4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)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-difluoropropyl)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-difluoropropyl)benzamide is CC(F)(F)CNC(=O)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-difluoropropyl)benzamide?
The InChIKey is PXPPAUSDWNKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7OS2/c1-21(23,24)9-26-18(33)13-2-6-15(7-3-13)34-20-30-16(29-19-27-12-28-35-19)8-17(31-20)32-10-22(25,11-32)14-4-5-14/h2-3,6-8,12,14H,4-5,9-11H2,1H3,(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-difluoropropyl)benzamide?
4-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-(1,2,4-thiadiazol-5-ylamino)pyrimidin-2-yl]sulfanyl-N-(2,2-difluoropropyl)benzamide has a molecular weight of 521.59 g/mol, XLogP of 4.55, 9 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-difluoropropyl)benzamide is sourced from PubChem (CID 71272834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).