3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

C19H17F3N6O2S — CID 67431797

IUPAC3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC(O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)C1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)14-4-6-24-17(27-14)26-12-3-1-2-11(8-12)13-9-25-15(31-13)18(30)5-7-28(10-18)16(23)29/h1-4,6,8-9,30H,5,7,10H2,(H2,23,29)(H,24,26,27)
InChIKeyCFYITVSWQNJPML-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.33
Rot. Bonds4

About 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (PubChem CID 67431797) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
PubChem CID67431797
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
SMILESNC(=O)N1CCC(O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)C1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)14-4-6-24-17(27-14)26-12-3-1-2-11(8-12)13-9-25-15(31-13)18(30)5-7-28(10-18)16(23)29/h1-4,6,8-9,30H,5,7,10H2,(H2,23,29)(H,24,26,27)
InChIKeyCFYITVSWQNJPML-UHFFFAOYSA-N
XLogP3.33
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide (CID 67431797) is 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is NC(=O)N1CCC(O)(c2ncc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)s2)C1.
What is the InChIKey of 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
The InChIKey is CFYITVSWQNJPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)14-4-6-24-17(27-14)26-12-3-1-2-11(8-12)13-9-25-15(31-13)18(30)5-7-28(10-18)16(23)29/h1-4,6,8-9,30H,5,7,10H2,(H2,23,29)(H,24,26,27).
What are the key properties of 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide?
3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 67431797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).