N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C48H42FN5O2 — CID 23537713

IUPACN-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCCc1ccc(C(O)C(C)(C)NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)cc1
InChIInChI=1S/C48H42FN5O2/c1-4-33-20-22-34(23-21-33)45(55)47(2,3)52-46(56)41-26-24-35(28-42(41)49)43-30-50-44-27-25-36(31-53(43)44)37-29-51-54(32-37)48(38-14-8-5-9-15-38,39-16-10-6-11-17-39)40-18-12-7-13-19-40/h5-32,45,55H,4H2,1-3H3,(H,52,56)
InChIKeyFYCSNCWRIRGDRN-UHFFFAOYSA-N
MW739.89 g/mol
LogP9.65
Rot. Bonds11

About N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537713) has the molecular formula C48H42FN5O2 and a molecular weight of 739.89 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537713
Molecular FormulaC48H42FN5O2
Molecular Weight739.89 g/mol
Exact Mass739.33
IUPAC NameN-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCCc1ccc(C(O)C(C)(C)NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)cc1
InChIInChI=1S/C48H42FN5O2/c1-4-33-20-22-34(23-21-33)45(55)47(2,3)52-46(56)41-26-24-35(28-42(41)49)43-30-50-44-27-25-36(31-53(43)44)37-29-51-54(32-37)48(38-14-8-5-9-15-38,39-16-10-6-11-17-39)40-18-12-7-13-19-40/h5-32,45,55H,4H2,1-3H3,(H,52,56)
InChIKeyFYCSNCWRIRGDRN-UHFFFAOYSA-N
XLogP9.65
TPSA84.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.89
LogP ≤ 59.65
H-Bond Donors ≤ 52
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 N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537713) is N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is CCc1ccc(C(O)C(C)(C)NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is FYCSNCWRIRGDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42FN5O2/c1-4-33-20-22-34(23-21-33)45(55)47(2,3)52-46(56)41-26-24-35(28-42(41)49)43-30-50-44-27-25-36(31-53(43)44)37-29-51-54(32-37)48(38-14-8-5-9-15-38,39-16-10-6-11-17-39)40-18-12-7-13-19-40/h5-32,45,55H,4H2,1-3H3,(H,52,56).
What are the key properties of N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 739.89 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)-1-hydroxy-2-methylpropan-2-yl]-2-fluoro-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).