6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile

C22H12F5N5 — CID 123755619

About 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile

6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile (PubChem CID 123755619) has the molecular formula C22H12F5N5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
• PubChem CID: 123755619
• Molecular Formula: C22H12F5N5
• Molecular Weight: 441.36 g/mol
• Exact Mass: 441.10
• IUPAC Name: 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccc(F)cc2F)NC(C(F)(F)F)=C(C#N)C1c1ccc2n[nH]c(C)c2c1
• InChI: InChI=1S/C22H12F5N5/c1-10-14-7-11(3-6-17(14)32-31-10)18-15(9-28)21(22(25,26)27)30-19(20(18)29-2)13-5-4-12(23)8-16(13)24/h3-8,18,30H,1H3,(H,31,32)
• InChIKey: SOCWHXPPVONKFY-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 68.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.36
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?

The IUPAC name of 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile (CID 123755619) is 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile.

What is the SMILES notation for 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?

The canonical SMILES for 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(c2ccc(F)cc2F)NC(C(F)(F)F)=C(C#N)C1c1ccc2n[nH]c(C)c2c1.

What is the InChIKey of 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?

The InChIKey is SOCWHXPPVONKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F5N5/c1-10-14-7-11(3-6-17(14)32-31-10)18-15(9-28)21(22(25,26)27)30-19(20(18)29-2)13-5-4-12(23)8-16(13)24/h3-8,18,30H,1H3,(H,31,32).

What are the key properties of 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile?

6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 441.36 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-difluorophenyl)-5-isocyano-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 123755619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).