3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid

C25H25F3N4O3 — CID 118092624

About 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid

3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid (PubChem CID 118092624) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid
• PubChem CID: 118092624
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C3(O)CCC(C(=O)O)C3(C)C)nc2)c1
• InChI: InChI=1S/C25H25F3N4O3/c1-14-10-16(12-17(11-14)31-22-29-9-7-20(32-22)25(26,27)28)15-4-5-19(30-13-15)24(35)8-6-18(21(33)34)23(24,2)3/h4-5,7,9-13,18,35H,6,8H2,1-3H3,(H,33,34)(H,29,31,32)
• InChIKey: PEFITWLITLJQGC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid (CID 118092624) is 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C3(O)CCC(C(=O)O)C3(C)C)nc2)c1.

What is the InChIKey of 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid?

The InChIKey is PEFITWLITLJQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-14-10-16(12-17(11-14)31-22-29-9-7-20(32-22)25(26,27)28)15-4-5-19(30-13-15)24(35)8-6-18(21(33)34)23(24,2)3/h4-5,7,9-13,18,35H,6,8H2,1-3H3,(H,33,34)(H,29,31,32).

What are the key properties of 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid?

3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 118092624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).