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

C40H27ClFN5 — CID 22031389

IUPAC1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
SMILESFc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncn(-c3ccc(Cl)cn3)c2c1
InChIInChI=1S/C40H27ClFN5/c41-32-21-23-38(43-25-32)46-27-44-36-22-20-28(24-37(36)46)34-26-47(45-39(34)33-18-10-11-19-35(33)42)40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-27H
InChIKeyJFNITOLAJYHVLM-UHFFFAOYSA-N
MW632.14 g/mol
LogP9.58
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (PubChem CID 22031389) has the molecular formula C40H27ClFN5 and a molecular weight of 632.14 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
PubChem CID22031389
Molecular FormulaC40H27ClFN5
Molecular Weight632.14 g/mol
Exact Mass631.19
IUPAC Name1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole
SMILESFc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncn(-c3ccc(Cl)cn3)c2c1
InChIInChI=1S/C40H27ClFN5/c41-32-21-23-38(43-25-32)46-27-44-36-22-20-28(24-37(36)46)34-26-47(45-39(34)33-18-10-11-19-35(33)42)40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-27H
InChIKeyJFNITOLAJYHVLM-UHFFFAOYSA-N
XLogP9.58
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.14
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole (CID 22031389) is 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is Fc1ccccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncn(-c3ccc(Cl)cn3)c2c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
The InChIKey is JFNITOLAJYHVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27ClFN5/c41-32-21-23-38(43-25-32)46-27-44-36-22-20-28(24-37(36)46)34-26-47(45-39(34)33-18-10-11-19-35(33)42)40(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-27H.
What are the key properties of 1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole?
1-(5-chloro-2-pyridinyl)-6-[3-(2-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole has a molecular weight of 632.14 g/mol, XLogP of 9.58, 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-fluorophenyl)-1-tritylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 22031389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).