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

C42H30FN5O — CID 22031498

IUPAC4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C42H30FN5O/c43-36-23-20-30(21-24-36)40-37(32-22-25-39-45-26-38(47(39)27-32)29-16-18-31(19-17-29)41(44)49)28-48(46-40)42(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-28H,(H2,44,49)
InChIKeySMYGPTHSJVVVEO-UHFFFAOYSA-N
MW639.73 g/mol
LogP8.61
Rot. Bonds8

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

4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 22031498) has the molecular formula C42H30FN5O and a molecular weight of 639.73 g/mol. Its IUPAC name is 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID22031498
Molecular FormulaC42H30FN5O
Molecular Weight639.73 g/mol
Exact Mass639.24
IUPAC Name4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESNC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C42H30FN5O/c43-36-23-20-30(21-24-36)40-37(32-22-25-39-45-26-38(47(39)27-32)29-16-18-31(19-17-29)41(44)49)28-48(46-40)42(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-28H,(H2,44,49)
InChIKeySMYGPTHSJVVVEO-UHFFFAOYSA-N
XLogP8.61
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide (CID 22031498) is 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide is NC(=O)c1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is SMYGPTHSJVVVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30FN5O/c43-36-23-20-30(21-24-36)40-37(32-22-25-39-45-26-38(47(39)27-32)29-16-18-31(19-17-29)41(44)49)28-48(46-40)42(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-28H,(H2,44,49).
What are the key properties of 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide?
4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 639.73 g/mol, XLogP of 8.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 22031498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).