3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol

C21H22F3N5OS — CID 67257602

IUPAC3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN3CCC(C)(O)C3)s2)c1
InChIInChI=1S/C21H22F3N5OS/c1-13-7-14(16-10-26-18(31-16)11-29-6-4-20(2,30)12-29)9-15(8-13)27-19-25-5-3-17(28-19)21(22,23)24/h3,5,7-10,30H,4,6,11-12H2,1-2H3,(H,25,27,28)
InChIKeyIRZSRLONGLBXAA-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.63
Rot. Bonds5

About 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol

3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol (PubChem CID 67257602) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
PubChem CID67257602
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN3CCC(C)(O)C3)s2)c1
InChIInChI=1S/C21H22F3N5OS/c1-13-7-14(16-10-26-18(31-16)11-29-6-4-20(2,30)12-29)9-15(8-13)27-19-25-5-3-17(28-19)21(22,23)24/h3,5,7-10,30H,4,6,11-12H2,1-2H3,(H,25,27,28)
InChIKeyIRZSRLONGLBXAA-UHFFFAOYSA-N
XLogP4.63
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol (CID 67257602) is 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CN3CCC(C)(O)C3)s2)c1.
What is the InChIKey of 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
The InChIKey is IRZSRLONGLBXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-13-7-14(16-10-26-18(31-16)11-29-6-4-20(2,30)12-29)9-15(8-13)27-19-25-5-3-17(28-19)21(22,23)24/h3,5,7-10,30H,4,6,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol?
3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol has a molecular weight of 449.50 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 67257602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).