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

C43H32FN5O3S — CID 23537339

IUPAC2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)c1
InChIInChI=1S/C43H32FN5O3S/c1-53(51,52)37-19-11-18-36(25-37)47-42(50)38-22-20-30(24-39(38)44)40-27-45-41-23-21-31(28-48(40)41)32-26-46-49(29-32)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-29H,1H3,(H,47,50)
InChIKeyAULWWRABPWLFRE-UHFFFAOYSA-N
MW717.83 g/mol
LogP8.50
Rot. Bonds9

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

2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537339) has the molecular formula C43H32FN5O3S and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
PubChem CID23537339
Molecular FormulaC43H32FN5O3S
Molecular Weight717.83 g/mol
Exact Mass717.22
IUPAC Name2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)c1
InChIInChI=1S/C43H32FN5O3S/c1-53(51,52)37-19-11-18-36(25-37)47-42(50)38-22-20-30(24-39(38)44)40-27-45-41-23-21-31(28-48(40)41)32-26-46-49(29-32)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-29H,1H3,(H,47,50)
InChIKeyAULWWRABPWLFRE-UHFFFAOYSA-N
XLogP8.50
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 58.50
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 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537339) is 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is CS(=O)(=O)c1cccc(NC(=O)c2ccc(-c3cnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cn34)cc2F)c1.
What is the InChIKey of 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
The InChIKey is AULWWRABPWLFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32FN5O3S/c1-53(51,52)37-19-11-18-36(25-37)47-42(50)38-22-20-30(24-39(38)44)40-27-45-41-23-21-31(28-48(40)41)32-26-46-49(29-32)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-29H,1H3,(H,47,50).
What are the key properties of 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?
2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 717.83 g/mol, XLogP of 8.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylsulfonylphenyl)-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).