4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

C23H24F3N5O3S — CID 76684719

About 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 76684719) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 76684719
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: CC1(C)CC(O)(c2ncc(-c3cc(N)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCC1C(=O)O
• InChI: InChI=1S/C23H24F3N5O3S/c1-21(2)11-22(34,5-3-14(21)19(32)33)20-29-10-16(35-20)15-8-13(27)9-18(30-15)31-17-7-12(4-6-28-17)23(24,25)26/h4,6-10,14,34H,3,5,11H2,1-2H3,(H,32,33)(H3,27,28,30,31)
• InChIKey: SGKHADRNTXINIQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 134.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 76684719) is 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is CC1(C)CC(O)(c2ncc(-c3cc(N)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCC1C(=O)O.

What is the InChIKey of 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is SGKHADRNTXINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-21(2)11-22(34,5-3-14(21)19(32)33)20-29-10-16(35-20)15-8-13(27)9-18(30-15)31-17-7-12(4-6-28-17)23(24,25)26/h4,6-10,14,34H,3,5,11H2,1-2H3,(H,32,33)(H3,27,28,30,31).

What are the key properties of 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 507.54 g/mol, XLogP of 5.04, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-amino-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 76684719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).