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

C26H19F3N6O3 — CID 68646701

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

3-[3-[2-(3-cyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68646701) has the molecular formula C26H19F3N6O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[5-methyl-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• PubChem CID: 68646701
• Molecular Formula: C26H19F3N6O3
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.15
• IUPAC Name: 3-[3-[2-(3-cyano-5-methoxyanilino)-4-[5-methyl-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(-n3nc(C(F)(F)F)cc3C)n2)c1
• InChI: InChI=1S/C26H19F3N6O3/c1-15-8-22(26(27,28)29)34-35(15)24-21(18-5-3-4-16(9-18)6-7-23(36)37)14-31-25(33-24)32-19-10-17(13-30)11-20(12-19)38-2/h3-12,14H,1-2H3,(H,36,37)(H,31,32,33)
• InChIKey: TWIKTNUPJYKYTE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	5.38
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-[5-methyl-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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68646701) is 3-[3-[2-(3-cyano-5-methoxyanilino)-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-cyano-5-methoxyanilino)-4-[5-methyl-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-[5-methyl-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(-n3nc(C(F)(F)F)cc3C)n2)c1.

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

The InChIKey is TWIKTNUPJYKYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O3/c1-15-8-22(26(27,28)29)34-35(15)24-21(18-5-3-4-16(9-18)6-7-23(36)37)14-31-25(33-24)32-19-10-17(13-30)11-20(12-19)38-2/h3-12,14H,1-2H3,(H,36,37)(H,31,32,33).

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

3-[3-[2-(3-cyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 520.47 g/mol, XLogP of 5.38, 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68646701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).