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

C24H17F4N5O2 — CID 68647234

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

3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68647234) has the molecular formula C24H17F4N5O2 and a molecular weight of 483.43 g/mol. Its IUPAC name is 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 68647234
• Molecular Formula: C24H17F4N5O2
• Molecular Weight: 483.43 g/mol
• Exact Mass: 483.13
• IUPAC Name: 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(F)c2)ncc1-c1cccc(C=CC(=O)O)c1
• InChI: InChI=1S/C24H17F4N5O2/c1-14-10-20(24(26,27)28)32-33(14)22-19(16-5-2-4-15(11-16)8-9-21(34)35)13-29-23(31-22)30-18-7-3-6-17(25)12-18/h2-13H,1H3,(H,34,35)(H,29,30,31)
• InChIKey: USAOGTHQFQBESR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.43
LogP ≤ 5	5.64
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 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68647234) is 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2cccc(F)c2)ncc1-c1cccc(C=CC(=O)O)c1.

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

The InChIKey is USAOGTHQFQBESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O2/c1-14-10-20(24(26,27)28)32-33(14)22-19(16-5-2-4-15(11-16)8-9-21(34)35)13-29-23(31-22)30-18-7-3-6-17(25)12-18/h2-13H,1H3,(H,34,35)(H,29,30,31).

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

3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 483.43 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68647234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).