5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole

C37H37ClN6O5S2 — CID 67003555

IUPAC5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole
SMILESCOc1ccc(COC2(c3ncc(-c4c(Cl)cnc5c4cc(-c4cnn(CCN6CCCC6)c4)n5S(=O)(=O)c4ccc(C)cc4)s3)COC2)cc1
InChIInChI=1S/C37H37ClN6O5S2/c1-25-5-11-29(12-6-25)51(45,46)44-32(27-18-41-43(21-27)16-15-42-13-3-4-14-42)17-30-34(31(38)19-39-35(30)44)33-20-40-36(50-33)37(23-48-24-37)49-22-26-7-9-28(47-2)10-8-26/h5-12,17-21H,3-4,13-16,22-24H2,1-2H3
InChIKeyMDPXYBBSEORTJF-UHFFFAOYSA-N
MW745.33 g/mol
LogP6.77
Rot. Bonds12

About 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole

5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole (PubChem CID 67003555) has the molecular formula C37H37ClN6O5S2 and a molecular weight of 745.33 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole
PubChem CID67003555
Molecular FormulaC37H37ClN6O5S2
Molecular Weight745.33 g/mol
Exact Mass744.20
IUPAC Name5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole
SMILESCOc1ccc(COC2(c3ncc(-c4c(Cl)cnc5c4cc(-c4cnn(CCN6CCCC6)c4)n5S(=O)(=O)c4ccc(C)cc4)s3)COC2)cc1
InChIInChI=1S/C37H37ClN6O5S2/c1-25-5-11-29(12-6-25)51(45,46)44-32(27-18-41-43(21-27)16-15-42-13-3-4-14-42)17-30-34(31(38)19-39-35(30)44)33-20-40-36(50-33)37(23-48-24-37)49-22-26-7-9-28(47-2)10-8-26/h5-12,17-21H,3-4,13-16,22-24H2,1-2H3
InChIKeyMDPXYBBSEORTJF-UHFFFAOYSA-N
XLogP6.77
TPSA113.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.33
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-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 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole?
The IUPAC name of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole (CID 67003555) is 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole is COc1ccc(COC2(c3ncc(-c4c(Cl)cnc5c4cc(-c4cnn(CCN6CCCC6)c4)n5S(=O)(=O)c4ccc(C)cc4)s3)COC2)cc1.
What is the InChIKey of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole?
The InChIKey is MDPXYBBSEORTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN6O5S2/c1-25-5-11-29(12-6-25)51(45,46)44-32(27-18-41-43(21-27)16-15-42-13-3-4-14-42)17-30-34(31(38)19-39-35(30)44)33-20-40-36(50-33)37(23-48-24-37)49-22-26-7-9-28(47-2)10-8-26/h5-12,17-21H,3-4,13-16,22-24H2,1-2H3.
What are the key properties of 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole?
5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole has a molecular weight of 745.33 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-1-(4-methylphenyl)sulfonyl-2-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-4-yl]-2-[3-[(4-methoxyphenyl)methoxy]oxetan-3-yl]-1,3-thiazole is sourced from PubChem (CID 67003555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).