1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C30H28FN3O6S2 — CID 123396122

About 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 123396122) has the molecular formula C30H28FN3O6S2 and a molecular weight of 609.70 g/mol. Its IUPAC name is 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 123396122
• Molecular Formula: C30H28FN3O6S2
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.14
• IUPAC Name: 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-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)c(S(=O)(=O)c4ccc(C)cc4)nc3[nH]2)cc(OC)c1OC
• InChI: InChI=1S/C30H28FN3O6S2/c1-16-6-8-18(9-7-16)42(36,37)28-25(31)24(23-15-32-29(41-23)30(35)10-5-11-30)19-14-20(33-27(19)34-28)17-12-21(38-2)26(40-4)22(13-17)39-3/h6-9,12-15,35H,5,10-11H2,1-4H3,(H,33,34)
• InChIKey: KTUNSTKDMDIUKE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 123396122) is 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-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-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-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)c(S(=O)(=O)c4ccc(C)cc4)nc3[nH]2)cc(OC)c1OC.

What is the InChIKey of 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

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

What are the key properties of 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-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 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-fluoro-6-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 123396122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).