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

C14H13ClF3N5OS — CID 159281576

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

(3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 159281576) has the molecular formula C14H13ClF3N5OS and a molecular weight of 394.82 g/mol. Its IUPAC name is (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
• PubChem CID: 159281576
• Molecular Formula: C14H13ClF3N5OS
• Molecular Weight: 394.82 g/mol
• Exact Mass: 394.07
• IUPAC Name: (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
• SMILES: [2H]C([2H])([2H])[C@@]1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(C)n3)s2)CCNC1=O
• InChI: InChI=1S/C14H13ClF3N5OS/c1-6-7(14(16,17)18)5-20-12(21-6)23-9-8(15)22-11(25-9)13(2)3-4-19-10(13)24/h5H,3-4H2,1-2H3,(H,19,24)(H,20,21,23)/t13-/m1/s1/i2D3
• InChIKey: HIFDRIUWMKMAPT-SZIUSNIFSA-N
• XLogP: 3.43
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.82
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one (CID 159281576) is (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one.

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

The canonical SMILES for (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])[C@@]1(c2nc(Cl)c(Nc3ncc(C(F)(F)F)c(C)n3)s2)CCNC1=O.

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

The InChIKey is HIFDRIUWMKMAPT-SZIUSNIFSA-N. The full InChI is InChI=1S/C14H13ClF3N5OS/c1-6-7(14(16,17)18)5-20-12(21-6)23-9-8(15)22-11(25-9)13(2)3-4-19-10(13)24/h5H,3-4H2,1-2H3,(H,19,24)(H,20,21,23)/t13-/m1/s1/i2D3.

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

(3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 394.82 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-chloro-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 159281576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).