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

C25H17F3N6O3 — CID 68646670

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

3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646670) has the molecular formula C25H17F3N6O3 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 68646670
• Molecular Formula: C25H17F3N6O3
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.13
• IUPAC Name: 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: COc1cc(C#N)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
• InChI: InChI=1S/C25H17F3N6O3/c1-37-19-11-16(13-29)10-18(12-19)31-24-30-14-20(17-4-2-3-15(9-17)5-6-22(35)36)23(32-24)34-8-7-21(33-34)25(26,27)28/h2-12,14H,1H3,(H,35,36)(H,30,31,32)
• InChIKey: CUTREACAXQJZGI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646670) is 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is COc1cc(C#N)cc(Nc2ncc(-c3cccc(C=CC(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.

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

The InChIKey is CUTREACAXQJZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O3/c1-37-19-11-16(13-29)10-18(12-19)31-24-30-14-20(17-4-2-3-15(9-17)5-6-22(35)36)23(32-24)34-8-7-21(33-34)25(26,27)28/h2-12,14H,1H3,(H,35,36)(H,30,31,32).

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

3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 506.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).