N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C45H34FN5O3 — CID 68812213

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCC(NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C45H34FN5O3/c1-30(31-18-21-41-42(24-31)54-29-53-41)49-44(52)38-20-17-32(23-39(38)46)40-26-47-43-22-19-33(27-50(40)43)34-25-48-51(28-34)45(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-28,30H,29H2,1H3,(H,49,52)
InChIKeyBKZRAPQAUCEZHM-UHFFFAOYSA-N
MW711.80 g/mol
LogP9.06
Rot. Bonds9

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 68812213) has the molecular formula C45H34FN5O3 and a molecular weight of 711.80 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID68812213
Molecular FormulaC45H34FN5O3
Molecular Weight711.80 g/mol
Exact Mass711.26
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCC(NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C45H34FN5O3/c1-30(31-18-21-41-42(24-31)54-29-53-41)49-44(52)38-20-17-32(23-39(38)46)40-26-47-43-22-19-33(27-50(40)43)34-25-48-51(28-34)45(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-28,30H,29H2,1H3,(H,49,52)
InChIKeyBKZRAPQAUCEZHM-UHFFFAOYSA-N
XLogP9.06
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.80
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 68812213) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is CC(NC(=O)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is BKZRAPQAUCEZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34FN5O3/c1-30(31-18-21-41-42(24-31)54-29-53-41)49-44(52)38-20-17-32(23-39(38)46)40-26-47-43-22-19-33(27-50(40)43)34-25-48-51(28-34)45(35-11-5-2-6-12-35,36-13-7-3-8-14-36)37-15-9-4-10-16-37/h2-28,30H,29H2,1H3,(H,49,52).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 711.80 g/mol, XLogP of 9.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 68812213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).