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

C22H22F3N5O2 — CID 118208614

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

4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118208614) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118208614
• Molecular Formula: C22H22F3N5O2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.17
• IUPAC Name: 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C3CCC(C(=O)O)CC3)c2)c1
• InChI: InChI=1S/C22H22F3N5O2/c1-13-8-15(10-17(9-13)28-21-26-7-6-19(29-21)22(23,24)25)16-11-27-30(12-16)18-4-2-14(3-5-18)20(31)32/h6-12,14,18H,2-5H2,1H3,(H,31,32)(H,26,28,29)
• InChIKey: INODMXHQKAPOGW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 118208614) is 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C3CCC(C(=O)O)CC3)c2)c1.

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

The InChIKey is INODMXHQKAPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-13-8-15(10-17(9-13)28-21-26-7-6-19(29-21)22(23,24)25)16-11-27-30(12-16)18-4-2-14(3-5-18)20(31)32/h6-12,14,18H,2-5H2,1H3,(H,31,32)(H,26,28,29).

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

4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 445.45 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118208614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).