4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol

C26H30FN5O3S — CID 178169618

About 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol

4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol (PubChem CID 178169618) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol.

Molecular Properties

• Compound Name: 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol
• PubChem CID: 178169618
• Molecular Formula: C26H30FN5O3S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.21
• IUPAC Name: 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol
• SMILES: Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ccc(-c4ccc(O)c(F)c4)nc32)cn1
• InChI: InChI=1S/C26H30FN5O3S/c1-26(2,31-10-12-36(34,35)13-11-31)9-8-19-16-32(20-15-28-30(3)17-20)25-21(19)5-6-23(29-25)18-4-7-24(33)22(27)14-18/h4-7,14-17,33H,8-13H2,1-3H3
• InChIKey: UMVBFQXITBFBSK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 93.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol?

The IUPAC name of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol (CID 178169618) is 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol.

What is the SMILES notation for 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol?

The canonical SMILES for 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol is Cn1cc(-n2cc(CCC(C)(C)N3CCS(=O)(=O)CC3)c3ccc(-c4ccc(O)c(F)c4)nc32)cn1.

What is the InChIKey of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol?

The InChIKey is UMVBFQXITBFBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-26(2,31-10-12-36(34,35)13-11-31)9-8-19-16-32(20-15-28-30(3)17-20)25-21(19)5-6-23(29-25)18-4-7-24(33)22(27)14-18/h4-7,14-17,33H,8-13H2,1-3H3.

What are the key properties of 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol?

4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol has a molecular weight of 511.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutyl]-1-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-6-yl]-2-fluorophenol is sourced from PubChem (CID 178169618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).