2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide

C42H31FN6O — CID 22031969

IUPAC2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc43)cc2F)nc1
InChIInChI=1S/C42H31FN6O/c1-29-17-22-40(44-25-29)47-41(50)36-20-19-35(24-37(36)43)48-28-45-38-21-18-30(23-39(38)48)31-26-46-49(27-31)42(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-28H,1H3,(H,44,47,50)
InChIKeyFJPSUBQXIVUMGT-UHFFFAOYSA-N
MW654.75 g/mol
LogP8.82
Rot. Bonds8

About 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide

2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide (PubChem CID 22031969) has the molecular formula C42H31FN6O and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide
PubChem CID22031969
Molecular FormulaC42H31FN6O
Molecular Weight654.75 g/mol
Exact Mass654.25
IUPAC Name2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc43)cc2F)nc1
InChIInChI=1S/C42H31FN6O/c1-29-17-22-40(44-25-29)47-41(50)36-20-19-35(24-37(36)43)48-28-45-38-21-18-30(23-39(38)48)31-26-46-49(27-31)42(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-28H,1H3,(H,44,47,50)
InChIKeyFJPSUBQXIVUMGT-UHFFFAOYSA-N
XLogP8.82
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
The IUPAC name of 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide (CID 22031969) is 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide is Cc1ccc(NC(=O)c2ccc(-n3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc43)cc2F)nc1.
What is the InChIKey of 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
The InChIKey is FJPSUBQXIVUMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FN6O/c1-29-17-22-40(44-25-29)47-41(50)36-20-19-35(24-37(36)43)48-28-45-38-21-18-30(23-39(38)48)31-26-46-49(27-31)42(32-11-5-2-6-12-32,33-13-7-3-8-14-33)34-15-9-4-10-16-34/h2-28H,1H3,(H,44,47,50).
What are the key properties of 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide?
2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide has a molecular weight of 654.75 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(5-methyl-2-pyridinyl)-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 22031969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).