(E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C24H18F3N5O2 — CID 59353908

About (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353908) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 59353908
• Molecular Formula: C24H18F3N5O2
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.14
• IUPAC Name: (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1cccc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
• InChI: InChI=1S/C24H18F3N5O2/c1-15-4-2-7-18(12-15)29-23-28-14-19(17-6-3-5-16(13-17)8-9-21(33)34)22(30-23)32-11-10-20(31-32)24(25,26)27/h2-14H,1H3,(H,33,34)(H,28,29,30)/b9-8+
• InChIKey: OGKXWFXBZHOGBW-CMDGGOBGSA-N
• XLogP: 5.50
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353908) is (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1cccc(Nc2ncc(-c3cccc(/C=C/C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.

What is the InChIKey of (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The InChIKey is OGKXWFXBZHOGBW-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c1-15-4-2-7-18(12-15)29-23-28-14-19(17-6-3-5-16(13-17)8-9-21(33)34)22(30-23)32-11-10-20(31-32)24(25,26)27/h2-14H,1H3,(H,33,34)(H,28,29,30)/b9-8+.

What are the key properties of (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

(E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 465.44 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-(3-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).