2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine

C34H20F5N5 — CID 59646103

About 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine

2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine (PubChem CID 59646103) has the molecular formula C34H20F5N5 and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine
• PubChem CID: 59646103
• Molecular Formula: C34H20F5N5
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine
• SMILES: [C-]#[N+]c1c(F)ccc(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)c1F
• InChI: InChI=1S/C34H20F5N5/c1-40-32-25(35)19-18-24(31(32)36)26-14-8-15-27(41-26)33(22-10-4-2-5-11-22,23-12-6-3-7-13-23)28-16-9-17-30(42-28)44-21-20-29(43-44)34(37,38)39/h2-21H
• InChIKey: VZYRCNZROMRBEZ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?

The IUPAC name of 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine (CID 59646103) is 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine.

What is the SMILES notation for 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?

The canonical SMILES for 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine is [C-]#[N+]c1c(F)ccc(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-n4ccc(C(F)(F)F)n4)n3)n2)c1F.

What is the InChIKey of 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?

The InChIKey is VZYRCNZROMRBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F5N5/c1-40-32-25(35)19-18-24(31(32)36)26-14-8-15-27(41-26)33(22-10-4-2-5-11-22,23-12-6-3-7-13-23)28-16-9-17-30(42-28)44-21-20-29(43-44)34(37,38)39/h2-21H.

What are the key properties of 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine?

2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine has a molecular weight of 593.56 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluoro-3-isocyanophenyl)-6-[diphenyl-[6-[3-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]methyl]pyridine is sourced from PubChem (CID 59646103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).