8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

C24H25F3N6O2S — CID 67239730

About 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (PubChem CID 67239730) has the molecular formula C24H25F3N6O2S and a molecular weight of 518.57 g/mol. Its IUPAC name is 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
• PubChem CID: 67239730
• Molecular Formula: C24H25F3N6O2S
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.17
• IUPAC Name: 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCC4(CCN(C(=O)O)C4)CC3)s2)c1
• InChI: InChI=1S/C24H25F3N6O2S/c1-15-10-16(12-17(11-15)30-20-28-6-2-19(31-20)24(25,26)27)18-13-29-21(36-18)32-7-3-23(4-8-32)5-9-33(14-23)22(34)35/h2,6,10-13H,3-5,7-9,14H2,1H3,(H,34,35)(H,28,30,31)
• InChIKey: UVKAOWFZMFKBNW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?

The IUPAC name of 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (CID 67239730) is 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

What is the SMILES notation for 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?

The canonical SMILES for 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(N3CCC4(CCN(C(=O)O)C4)CC3)s2)c1.

What is the InChIKey of 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?

The InChIKey is UVKAOWFZMFKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2S/c1-15-10-16(12-17(11-15)30-20-28-6-2-19(31-20)24(25,26)27)18-13-29-21(36-18)32-7-3-23(4-8-32)5-9-33(14-23)22(34)35/h2,6,10-13H,3-5,7-9,14H2,1H3,(H,34,35)(H,28,30,31).

What are the key properties of 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?

8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 518.57 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 67239730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).