ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate

C38H28F2N4O2 — CID 22031220

IUPACethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3F)cn12
InChIInChI=1S/C38H28F2N4O2/c1-2-46-37(45)34-23-41-35-21-18-26(24-43(34)35)32-25-44(42-36(32)31-20-19-30(39)22-33(31)40)38(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-25H,2H2,1H3
InChIKeyJYVHKHPOKJOODS-UHFFFAOYSA-N
MW610.66 g/mol
LogP8.16
Rot. Bonds8

About ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate

ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 22031220) has the molecular formula C38H28F2N4O2 and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID22031220
Molecular FormulaC38H28F2N4O2
Molecular Weight610.66 g/mol
Exact Mass610.22
IUPAC Nameethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3F)cn12
InChIInChI=1S/C38H28F2N4O2/c1-2-46-37(45)34-23-41-35-21-18-26(24-43(34)35)32-25-44(42-36(32)31-20-19-30(39)22-33(31)40)38(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-25H,2H2,1H3
InChIKeyJYVHKHPOKJOODS-UHFFFAOYSA-N
XLogP8.16
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 58.16
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 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate (CID 22031220) is ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3-c3ccc(F)cc3F)cn12.
What is the InChIKey of ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is JYVHKHPOKJOODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F2N4O2/c1-2-46-37(45)34-23-41-35-21-18-26(24-43(34)35)32-25-44(42-36(32)31-20-19-30(39)22-33(31)40)38(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-25H,2H2,1H3.
What are the key properties of ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 610.66 g/mol, XLogP of 8.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(2,4-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 22031220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).