2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole

C39H27F2N5S2 — CID 22031973

IUPAC2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole
SMILESCSc1cnc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cn23)s1
InChIInChI=1S/C39H27F2N5S2/c1-47-35-23-43-38(48-35)33-22-42-34-21-20-26(24-45(33)34)30-25-46(44-37(30)36-31(40)18-11-19-32(36)41)39(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3
InChIKeyWTKHWLCJUHTPDQ-UHFFFAOYSA-N
MW667.81 g/mol
LogP9.83
Rot. Bonds8

About 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole

2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole (PubChem CID 22031973) has the molecular formula C39H27F2N5S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole
PubChem CID22031973
Molecular FormulaC39H27F2N5S2
Molecular Weight667.81 g/mol
Exact Mass667.17
IUPAC Name2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole
SMILESCSc1cnc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cn23)s1
InChIInChI=1S/C39H27F2N5S2/c1-47-35-23-43-38(48-35)33-22-42-34-21-20-26(24-45(33)34)30-25-46(44-37(30)36-31(40)18-11-19-32(36)41)39(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3
InChIKeyWTKHWLCJUHTPDQ-UHFFFAOYSA-N
XLogP9.83
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 59.83
H-Bond Donors ≤ 50
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-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole?
The IUPAC name of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole (CID 22031973) is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole?
The canonical SMILES for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole is CSc1cnc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cn23)s1.
What is the InChIKey of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole?
The InChIKey is WTKHWLCJUHTPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F2N5S2/c1-47-35-23-43-38(48-35)33-22-42-34-21-20-26(24-45(33)34)30-25-46(44-37(30)36-31(40)18-11-19-32(36)41)39(27-12-5-2-6-13-27,28-14-7-3-8-15-28)29-16-9-4-10-17-29/h2-25H,1H3.
What are the key properties of 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole?
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole has a molecular weight of 667.81 g/mol, XLogP of 9.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfanyl-1,3-thiazole is sourced from PubChem (CID 22031973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).