5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine

C16H12F5N3O2S — CID 167825185

IUPAC5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CC(c2ncc(C3CC3)cn2)C1
InChIInChI=1S/C16H12F5N3O2S/c17-10-11(18)13(20)15(14(21)12(10)19)27(25,26)24-5-9(6-24)16-22-3-8(4-23-16)7-1-2-7/h3-4,7,9H,1-2,5-6H2
InChIKeyQGLAIABGSJTIOS-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.84
Rot. Bonds4

About 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine

5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine (PubChem CID 167825185) has the molecular formula C16H12F5N3O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine.

Molecular Properties

Compound Name5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine
PubChem CID167825185
Molecular FormulaC16H12F5N3O2S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine
SMILESO=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CC(c2ncc(C3CC3)cn2)C1
InChIInChI=1S/C16H12F5N3O2S/c17-10-11(18)13(20)15(14(21)12(10)19)27(25,26)24-5-9(6-24)16-22-3-8(4-23-16)7-1-2-7/h3-4,7,9H,1-2,5-6H2
InChIKeyQGLAIABGSJTIOS-UHFFFAOYSA-N
XLogP2.84
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine?
The IUPAC name of 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine (CID 167825185) is 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine.
What is the SMILES notation for 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine?
The canonical SMILES for 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine is O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CC(c2ncc(C3CC3)cn2)C1.
What is the InChIKey of 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine?
The InChIKey is QGLAIABGSJTIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O2S/c17-10-11(18)13(20)15(14(21)12(10)19)27(25,26)24-5-9(6-24)16-22-3-8(4-23-16)7-1-2-7/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine?
5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine has a molecular weight of 405.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidin-3-yl]pyrimidine is sourced from PubChem (CID 167825185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).