4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

C28H24F2N4O4S2 — CID 90398756

About 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine

4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (PubChem CID 90398756) has the molecular formula C28H24F2N4O4S2 and a molecular weight of 582.65 g/mol. Its IUPAC name is 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• PubChem CID: 90398756
• Molecular Formula: C28H24F2N4O4S2
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.12
• IUPAC Name: 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine
• SMILES: COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12
• InChI: InChI=1S/C28H24F2N4O4S2/c1-17-3-5-20(6-4-17)40(35,36)34-16-23(21-12-19(29)13-24(30)26(21)37-2)22-11-18(14-31-27(22)34)25-15-32-28(39-25)33-7-9-38-10-8-33/h3-6,11-16H,7-10H2,1-2H3
• InChIKey: ACMHVIJALZAXRK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The IUPAC name of 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine (CID 90398756) is 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine.

What is the SMILES notation for 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The canonical SMILES for 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is COc1c(F)cc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cnc(N4CCOCC4)s3)cc12.

What is the InChIKey of 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

The InChIKey is ACMHVIJALZAXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4S2/c1-17-3-5-20(6-4-17)40(35,36)34-16-23(21-12-19(29)13-24(30)26(21)37-2)22-11-18(14-31-27(22)34)25-15-32-28(39-25)33-7-9-38-10-8-33/h3-6,11-16H,7-10H2,1-2H3.

What are the key properties of 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine?

4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine has a molecular weight of 582.65 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(3,5-difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]morpholine is sourced from PubChem (CID 90398756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).