4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide

C42H33FN6O — CID 68811604

IUPAC4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc43)cc2F)nc1
InChIInChI=1S/C42H33FN6O/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/h2-15,17-28,34H,16H2,1H3,(H,44,47,50)
InChIKeyOAOVOUSKVOQZMG-UHFFFAOYSA-N
MW656.77 g/mol
LogP8.91
Rot. Bonds8

About 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide

4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide (PubChem CID 68811604) has the molecular formula C42H33FN6O and a molecular weight of 656.77 g/mol. Its IUPAC name is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
PubChem CID68811604
Molecular FormulaC42H33FN6O
Molecular Weight656.77 g/mol
Exact Mass656.27
IUPAC Name4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(-n3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc43)cc2F)nc1
InChIInChI=1S/C42H33FN6O/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/h2-15,17-28,34H,16H2,1H3,(H,44,47,50)
InChIKeyOAOVOUSKVOQZMG-UHFFFAOYSA-N
XLogP8.91
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.77
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide (CID 68811604) is 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)c2ccc(-n3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc43)cc2F)nc1.
What is the InChIKey of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide?
The InChIKey is OAOVOUSKVOQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33FN6O/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/h2-15,17-28,34H,16H2,1H3,(H,44,47,50).
What are the key properties of 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide?
4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 656.77 g/mol, XLogP of 8.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 68811604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).