(3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone

C₁₅H₁₄F₅N₅OS — CID 158767138

About (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone (PubChem CID 158767138) has the molecular formula C₁₅H₁₄F₅N₅OS and a molecular weight of 407.37 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone
• PubChem CID: 158767138
• Molecular Formula: C₁₅H₁₄F₅N₅OS
• Molecular Weight: 407.37 g/mol
• Exact Mass: 407.08
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone
• SMILES: Cc1nc(Nc2sc(C(=O)N3CCC(F)(F)C3)nc2C)ncc1C(F)(F)F
• InChI: InChI=1S/C15H14F5N5OS/c1-7-9(15(18,19)20)5-21-13(23-7)24-10-8(2)22-11(27-10)12(26)25-4-3-14(16,17)6-25/h5H,3-4,6H2,1-2H3,(H,21,23,24)
• InChIKey: UYHMZAXFWDPLNF-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.37
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone?

The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone (CID 158767138) is (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone.

What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone?

The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone is Cc1nc(Nc2sc(C(=O)N3CCC(F)(F)C3)nc2C)ncc1C(F)(F)F.

What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone?

The InChIKey is UYHMZAXFWDPLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5N5OS/c1-7-9(15(18,19)20)5-21-13(23-7)24-10-8(2)22-11(27-10)12(26)25-4-3-14(16,17)6-25/h5H,3-4,6H2,1-2H3,(H,21,23,24).

What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone?

(3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone has a molecular weight of 407.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoropyrrolidin-1-yl)-[4-methyl-5-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 158767138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158767138 — identifiers, structure, computed properties (public domain)

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