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

C31H30FN5O3S2 — CID 67003683

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

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67003683) has the molecular formula C31H30FN5O3S2 and a molecular weight of 603.75 g/mol. Its IUPAC name is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67003683
• Molecular Formula: C31H30FN5O3S2
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.18
• IUPAC Name: 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCNCC4)cc3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1
• InChI: InChI=1S/C31H30FN5O3S2/c1-20-3-9-23(10-4-20)42(39,40)37-26(21-5-7-22(8-6-21)36-15-13-33-14-16-36)17-24-28(25(32)18-34-29(24)37)27-19-35-30(41-27)31(38)11-2-12-31/h3-10,17-19,33,38H,2,11-16H2,1H3
• InChIKey: WVXNZEFKCNIBHX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67003683) is 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)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-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1ccc(S(=O)(=O)n2c(-c3ccc(N4CCNCC4)cc3)cc3c(-c4cnc(C5(O)CCC5)s4)c(F)cnc32)cc1.

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

The InChIKey is WVXNZEFKCNIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3S2/c1-20-3-9-23(10-4-20)42(39,40)37-26(21-5-7-22(8-6-21)36-15-13-33-14-16-36)17-24-28(25(32)18-34-29(24)37)27-19-35-30(41-27)31(38)11-2-12-31/h3-10,17-19,33,38H,2,11-16H2,1H3.

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

1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 603.75 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-fluoro-1-(4-methylphenyl)sulfonyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67003683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).