2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole

C40H28FN5O2S2 — CID 23537623

IUPAC2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C40H28FN5O2S2/c1-50(47,48)36-24-42-39(49-36)38-33-23-28(19-22-35(33)43-26-44-38)34-25-46(45-37(34)27-17-20-32(41)21-18-27)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-26H,1H3
InChIKeyRBHHZPKXTYFISG-UHFFFAOYSA-N
MW693.83 g/mol
LogP8.67
Rot. Bonds8

About 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole

2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole (PubChem CID 23537623) has the molecular formula C40H28FN5O2S2 and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole
PubChem CID23537623
Molecular FormulaC40H28FN5O2S2
Molecular Weight693.83 g/mol
Exact Mass693.17
IUPAC Name2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole
SMILESCS(=O)(=O)c1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1
InChIInChI=1S/C40H28FN5O2S2/c1-50(47,48)36-24-42-39(49-36)38-33-23-28(19-22-35(33)43-26-44-38)34-25-46(45-37(34)27-17-20-32(41)21-18-27)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-26H,1H3
InChIKeyRBHHZPKXTYFISG-UHFFFAOYSA-N
XLogP8.67
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
The IUPAC name of 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole (CID 23537623) is 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
The canonical SMILES for 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole is CS(=O)(=O)c1cnc(-c2ncnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cc23)s1.
What is the InChIKey of 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
The InChIKey is RBHHZPKXTYFISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28FN5O2S2/c1-50(47,48)36-24-42-39(49-36)38-33-23-28(19-22-35(33)43-26-44-38)34-25-46(45-37(34)27-17-20-32(41)21-18-27)40(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-26H,1H3.
What are the key properties of 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole?
2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole has a molecular weight of 693.83 g/mol, XLogP of 8.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]quinazolin-4-yl]-5-methylsulfonyl-1,3-thiazole is sourced from PubChem (CID 23537623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).