4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid

C24H26F3N5O3 — CID 118208922

About 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid

4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 118208922) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 118208922
• Molecular Formula: C24H26F3N5O3
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.20
• IUPAC Name: 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cc([C@@](C)(O)C3CCC(C(=O)O)CC3)cn2)c1
• InChI: InChI=1S/C24H26F3N5O3/c1-14-9-18(30-22-28-8-7-20(31-22)24(25,26)27)11-19(10-14)32-13-17(12-29-32)23(2,35)16-5-3-15(4-6-16)21(33)34/h7-13,15-16,35H,3-6H2,1-2H3,(H,33,34)(H,28,30,31)/t15?,16?,23-/m0/s1
• InChIKey: CNBLKRIFIVDRAT-NCOUDYQVSA-N
• XLogP: 4.83
• TPSA: 113.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid (CID 118208922) is 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-n2cc([C@@](C)(O)C3CCC(C(=O)O)CC3)cn2)c1.

What is the InChIKey of 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is CNBLKRIFIVDRAT-NCOUDYQVSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-14-9-18(30-22-28-8-7-20(31-22)24(25,26)27)11-19(10-14)32-13-17(12-29-32)23(2,35)16-5-3-15(4-6-16)21(33)34/h7-13,15-16,35H,3-6H2,1-2H3,(H,33,34)(H,28,30,31)/t15?,16?,23-/m0/s1.

What are the key properties of 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid?

4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 489.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-hydroxy-1-[1-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-4-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).