2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C26H28F3N5O2 — CID 119098925

About 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 119098925) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 119098925
• Molecular Formula: C26H28F3N5O2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCC(C(=O)O)C(C)(C)C3)nc2)c1
• InChI: InChI=1S/C26H28F3N5O2/c1-15-10-20(33-23(11-15)34-22-12-17(8-9-30-22)26(27,28)29)16-4-7-21(31-14-16)32-18-5-6-19(24(35)36)25(2,3)13-18/h4,7-12,14,18-19H,5-6,13H2,1-3H3,(H,31,32)(H,35,36)(H,30,33,34)
• InChIKey: ALNPMABMDQCLCT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 119098925) is 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCC(C(=O)O)C(C)(C)C3)nc2)c1.

What is the InChIKey of 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is ALNPMABMDQCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-15-10-20(33-23(11-15)34-22-12-17(8-9-30-22)26(27,28)29)16-4-7-21(31-14-16)32-18-5-6-19(24(35)36)25(2,3)13-18/h4,7-12,14,18-19H,5-6,13H2,1-3H3,(H,31,32)(H,35,36)(H,30,33,34).

What are the key properties of 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?

2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).