1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole

C40H26ClF2N5 — CID 22032056

About 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole

1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (PubChem CID 22032056) has the molecular formula C40H26ClF2N5 and a molecular weight of 650.13 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
• PubChem CID: 22032056
• Molecular Formula: C40H26ClF2N5
• Molecular Weight: 650.13 g/mol
• Exact Mass: 649.18
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
• SMILES: Fc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncn(-c3ccc(Cl)cn3)c2c1
• InChI: InChI=1S/C40H26ClF2N5/c41-31-20-22-37(44-24-31)47-26-45-35-21-19-27(23-36(35)47)32-25-48(46-39(32)38-33(42)17-10-18-34(38)43)40(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-26H
• InChIKey: IRUGFCRFDZIWHW-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.13
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (CID 22032056) is 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is Fc1cccc(F)c1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncn(-c3ccc(Cl)cn3)c2c1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?

The InChIKey is IRUGFCRFDZIWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26ClF2N5/c41-31-20-22-37(44-24-31)47-26-45-35-21-19-27(23-36(35)47)32-25-48(46-39(32)38-33(42)17-10-18-34(38)43)40(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-26H.

What are the key properties of 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?

1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole has a molecular weight of 650.13 g/mol, XLogP of 9.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 22032056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).