N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide

C47H39FN6O2 — CID 68811949

IUPACN-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCC(=O)NCCCNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C47H39FN6O2/c1-33(55)49-28-11-29-50-46(56)36-20-18-34(19-21-36)43-30-51-44-27-24-37(31-53(43)44)42-32-54(52-45(42)35-22-25-41(48)26-23-35)47(38-12-5-2-6-13-38,39-14-7-3-8-15-39)40-16-9-4-10-17-40/h2-10,12-27,30-32H,11,28-29H2,1H3,(H,49,55)(H,50,56)
InChIKeyYRVNXGKMIPAKDA-UHFFFAOYSA-N
MW738.87 g/mol
LogP8.77
Rot. Bonds12

About N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide

N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 68811949) has the molecular formula C47H39FN6O2 and a molecular weight of 738.87 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID68811949
Molecular FormulaC47H39FN6O2
Molecular Weight738.87 g/mol
Exact Mass738.31
IUPAC NameN-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCC(=O)NCCCNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C47H39FN6O2/c1-33(55)49-28-11-29-50-46(56)36-20-18-34(19-21-36)43-30-51-44-27-24-37(31-53(43)44)42-32-54(52-45(42)35-22-25-41(48)26-23-35)47(38-12-5-2-6-13-38,39-14-7-3-8-15-39)40-16-9-4-10-17-40/h2-10,12-27,30-32H,11,28-29H2,1H3,(H,49,55)(H,50,56)
InChIKeyYRVNXGKMIPAKDA-UHFFFAOYSA-N
XLogP8.77
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide (CID 68811949) is N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide is CC(=O)NCCCNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is YRVNXGKMIPAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39FN6O2/c1-33(55)49-28-11-29-50-46(56)36-20-18-34(19-21-36)43-30-51-44-27-24-37(31-53(43)44)42-32-54(52-45(42)35-22-25-41(48)26-23-35)47(38-12-5-2-6-13-38,39-14-7-3-8-15-39)40-16-9-4-10-17-40/h2-10,12-27,30-32H,11,28-29H2,1H3,(H,49,55)(H,50,56).
What are the key properties of N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 738.87 g/mol, XLogP of 8.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 68811949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).