1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C30H28FN3O6S2 — CID 67003483

About 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003483) has the molecular formula C30H28FN3O6S2 and a molecular weight of 609.70 g/mol. Its IUPAC name is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67003483
• Molecular Formula: C30H28FN3O6S2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.14
• IUPAC Name: 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: COc1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H28FN3O6S2/c1-17-6-8-19(9-7-17)42(36,37)34-22(18-12-23(38-2)27(40-4)24(13-18)39-3)14-20-26(21(31)15-32-28(20)34)25-16-33-29(41-25)30(35)10-5-11-30/h6-9,12-16,35H,5,10-11H2,1-4H3
• InChIKey: SZWRYZVMMJMFTG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003483) is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is COc1cc(-c2cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc3n2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.

What is the InChIKey of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is SZWRYZVMMJMFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O6S2/c1-17-6-8-19(9-7-17)42(36,37)34-22(18-12-23(38-2)27(40-4)24(13-18)39-3)14-20-26(21(31)15-32-28(20)34)25-16-33-29(41-25)30(35)10-5-11-30/h6-9,12-16,35H,5,10-11H2,1-4H3.

What are the key properties of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 609.70 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).