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

C27H28F3N5O2 — CID 118092857

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

4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 118092857) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 118092857
• Molecular Formula: C27H28F3N5O2
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CC(C4CCC(C(=O)O)CC4)C3)nc2)c1
• InChI: InChI=1S/C27H28F3N5O2/c1-16-10-20(12-22(11-16)33-26-31-9-8-23(34-26)27(28,29)30)19-6-7-24(32-13-19)35-14-21(15-35)17-2-4-18(5-3-17)25(36)37/h6-13,17-18,21H,2-5,14-15H2,1H3,(H,36,37)(H,31,33,34)
• InChIKey: ASBKRZXTPUNFMT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid (CID 118092857) is 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N3CC(C4CCC(C(=O)O)CC4)C3)nc2)c1.

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

The InChIKey is ASBKRZXTPUNFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16-10-20(12-22(11-16)33-26-31-9-8-23(34-26)27(28,29)30)19-6-7-24(32-13-19)35-14-21(15-35)17-2-4-18(5-3-17)25(36)37/h6-13,17-18,21H,2-5,14-15H2,1H3,(H,36,37)(H,31,33,34).

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

4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]azetidin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118092857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).