2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid

C20H14F4N4O2 — CID 123861427

About 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid

2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 123861427) has the molecular formula C20H14F4N4O2 and a molecular weight of 418.35 g/mol. Its IUPAC name is 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
• PubChem CID: 123861427
• Molecular Formula: C20H14F4N4O2
• Molecular Weight: 418.35 g/mol
• Exact Mass: 418.11
• IUPAC Name: 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C=C(F)C(=O)O)nc2)c1
• InChI: InChI=1S/C20H14F4N4O2/c1-11-6-13(12-2-3-14(26-10-12)9-16(21)18(29)30)8-15(7-11)27-19-25-5-4-17(28-19)20(22,23)24/h2-10H,1H3,(H,29,30)(H,25,27,28)
• InChIKey: UQGLBHVBAZKCTJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 88.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.35
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?

The IUPAC name of 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid (CID 123861427) is 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?

The canonical SMILES for 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C=C(F)C(=O)O)nc2)c1.

What is the InChIKey of 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?

The InChIKey is UQGLBHVBAZKCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O2/c1-11-6-13(12-2-3-14(26-10-12)9-16(21)18(29)30)8-15(7-11)27-19-25-5-4-17(28-19)20(22,23)24/h2-10H,1H3,(H,29,30)(H,25,27,28).

What are the key properties of 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid?

2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 418.35 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 123861427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).