5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C23H16F3N7O3 — CID 59354456

About 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354456) has the molecular formula C23H16F3N7O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59354456
• Molecular Formula: C23H16F3N7O3
• Molecular Weight: 495.42 g/mol
• Exact Mass: 495.13
• IUPAC Name: 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: [C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1
• InChI: InChI=1S/C23H16F3N7O3/c1-12-4-19(23(24,25)26)32-33(12)20-18(13-5-14(21(34)35)10-28-9-13)11-29-22(31-20)30-16-6-15(27-2)7-17(8-16)36-3/h4-11H,1,3H3,(H,34,35)(H,29,30,31)
• InChIKey: KDIXISDJIGLUIN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 119.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.42
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354456) is 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is [C-]#[N+]c1cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3nc(C(F)(F)F)cc3C)n2)cc(OC)c1.

What is the InChIKey of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is KDIXISDJIGLUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O3/c1-12-4-19(23(24,25)26)32-33(12)20-18(13-5-14(21(34)35)10-28-9-13)11-29-22(31-20)30-16-6-15(27-2)7-17(8-16)36-3/h4-11H,1,3H3,(H,34,35)(H,29,30,31).

What are the key properties of 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 495.42 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-isocyano-5-methoxyanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).