ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate

C39H31FN4O2 — CID 91580198

IUPACethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)nc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C)cn23)cc1
InChIInChI=1S/C39H31FN4O2/c1-3-46-38(45)29-21-19-28(20-22-29)36-37(40)41-35-24-23-30(25-43(35)36)34-26-44(42-27(34)2)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26H,3H2,1-2H3
InChIKeyMNYDSDGFBLZEBX-UHFFFAOYSA-N
MW606.70 g/mol
LogP8.33
Rot. Bonds8

About ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate

ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate (PubChem CID 91580198) has the molecular formula C39H31FN4O2 and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate
PubChem CID91580198
Molecular FormulaC39H31FN4O2
Molecular Weight606.70 g/mol
Exact Mass606.24
IUPAC Nameethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2c(F)nc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C)cn23)cc1
InChIInChI=1S/C39H31FN4O2/c1-3-46-38(45)29-21-19-28(20-22-29)36-37(40)41-35-24-23-30(25-43(35)36)34-26-44(42-27(34)2)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26H,3H2,1-2H3
InChIKeyMNYDSDGFBLZEBX-UHFFFAOYSA-N
XLogP8.33
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 58.33
H-Bond Donors ≤ 50
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 ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate?
The IUPAC name of ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate (CID 91580198) is ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate is CCOC(=O)c1ccc(-c2c(F)nc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C)cn23)cc1.
What is the InChIKey of ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate?
The InChIKey is MNYDSDGFBLZEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31FN4O2/c1-3-46-38(45)29-21-19-28(20-22-29)36-37(40)41-35-24-23-30(25-43(35)36)34-26-44(42-27(34)2)39(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-26H,3H2,1-2H3.
What are the key properties of ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate?
ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate has a molecular weight of 606.70 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-6-(3-methyl-1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzoate is sourced from PubChem (CID 91580198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).