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

C39H27F2N5O2S2 — CID 22030968

IUPAC2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cn23)s1
InChIInChI=1S/C39H27F2N5O2S2/c1-50(47,48)35-23-43-38(49-35)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
InChIKeyMLSZCSFIDUVYBT-UHFFFAOYSA-N
MW699.81 g/mol
LogP8.51
Rot. Bonds8

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

2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 22030968) has the molecular formula C39H27F2N5O2S2 and a molecular weight of 699.81 g/mol. Its IUPAC name is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-1,3-thiazole
PubChem CID22030968
Molecular FormulaC39H27F2N5O2S2
Molecular Weight699.81 g/mol
Exact Mass699.16
IUPAC Name2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4c(F)cccc4F)cn23)s1
InChIInChI=1S/C39H27F2N5O2S2/c1-50(47,48)35-23-43-38(49-35)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
InChIKeyMLSZCSFIDUVYBT-UHFFFAOYSA-N
XLogP8.51
TPSA82.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylsulfonyl-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-methylsulfonyl-1,3-thiazole (CID 22030968) is 2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-1,3-thiazole is CS(=O)(=O)c1cnc(-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-methylsulfonyl-1,3-thiazole?
The InChIKey is MLSZCSFIDUVYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F2N5O2S2/c1-50(47,48)35-23-43-38(49-35)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-methylsulfonyl-1,3-thiazole?
2-[6-[3-(2,6-difluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 699.81 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 22030968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).