2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine

C21H13F3N4O2S — CID 4255701

IUPAC2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc(-c2ccccn2)nc1-c1ccncc1
InChIInChI=1S/C21H13F3N4O2S/c22-21(23,24)15-4-3-5-16(12-15)31(29,30)18-13-27-20(17-6-1-2-9-26-17)28-19(18)14-7-10-25-11-8-14/h1-13H
InChIKeyGXCPRUAFULXDDU-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.45
Rot. Bonds4

About 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine

2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine (PubChem CID 4255701) has the molecular formula C21H13F3N4O2S and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine.

Molecular Properties

Compound Name2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
PubChem CID4255701
Molecular FormulaC21H13F3N4O2S
Molecular Weight442.42 g/mol
Exact Mass442.07
IUPAC Name2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc(-c2ccccn2)nc1-c1ccncc1
InChIInChI=1S/C21H13F3N4O2S/c22-21(23,24)15-4-3-5-16(12-15)31(29,30)18-13-27-20(17-6-1-2-9-26-17)28-19(18)14-7-10-25-11-8-14/h1-13H
InChIKeyGXCPRUAFULXDDU-UHFFFAOYSA-N
XLogP4.45
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine 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 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine?
The IUPAC name of 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine (CID 4255701) is 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine.
What is the SMILES notation for 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine?
The canonical SMILES for 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine is O=S(=O)(c1cccc(C(F)(F)F)c1)c1cnc(-c2ccccn2)nc1-c1ccncc1.
What is the InChIKey of 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine?
The InChIKey is GXCPRUAFULXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2S/c22-21(23,24)15-4-3-5-16(12-15)31(29,30)18-13-27-20(17-6-1-2-9-26-17)28-19(18)14-7-10-25-11-8-14/h1-13H.
What are the key properties of 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine?
2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine has a molecular weight of 442.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]sulfonylpyrimidine is sourced from PubChem (CID 4255701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).