(3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one

C15H15ClF3N5OS — CID 159281579

About (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one

(3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 159281579) has the molecular formula C15H15ClF3N5OS and a molecular weight of 411.87 g/mol. Its IUPAC name is (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one
• PubChem CID: 159281579
• Molecular Formula: C15H15ClF3N5OS
• Molecular Weight: 411.87 g/mol
• Exact Mass: 411.10
• IUPAC Name: (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one
• SMILES: [2H]C([2H])([2H])N1CC[C@@](c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(C)n3)s2)(C([2H])([2H])[2H])C1=O
• InChI: InChI=1S/C15H15ClF3N5OS/c1-7-8(15(17,18)19)6-20-13(21-7)23-10-9(16)22-11(26-10)14(2)4-5-24(3)12(14)25/h6H,4-5H2,1-3H3,(H,20,21,23)/t14-/m1/s1/i2D3,3D3
• InChIKey: KEWHNITYJYEXIH-CJXDAKJFSA-N
• XLogP: 3.78
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.87
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one?

The IUPAC name of (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one (CID 159281579) is (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one?

The canonical SMILES for (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])N1CC[C@@](c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(C)n3)s2)(C([2H])([2H])[2H])C1=O.

What is the InChIKey of (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one?

The InChIKey is KEWHNITYJYEXIH-CJXDAKJFSA-N. The full InChI is InChI=1S/C15H15ClF3N5OS/c1-7-8(15(17,18)19)6-20-13(21-7)23-10-9(16)22-11(26-10)14(2)4-5-24(3)12(14)25/h6H,4-5H2,1-3H3,(H,20,21,23)/t14-/m1/s1/i2D3,3D3.

What are the key properties of (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one?

(3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 411.87 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-bis(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 159281579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).