4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde

C25H19F3N4O3S — CID 178007326

About 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde

4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde (PubChem CID 178007326) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde
• PubChem CID: 178007326
• Molecular Formula: C25H19F3N4O3S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.11
• IUPAC Name: 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde
• SMILES: O=Cc1c(O)cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSN5CCCC5)c4F)c3c2)cc1F
• InChI: InChI=1S/C25H19F3N4O3S/c26-18-3-4-20(31-36-32-5-1-2-6-32)23(28)22(18)24(35)16-11-30-25-15(16)7-14(10-29-25)13-8-19(27)17(12-33)21(34)9-13/h3-4,7-12,31,34H,1-2,5-6H2,(H,29,30)
• InChIKey: BOOREKHOCSJPSH-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde?

The IUPAC name of 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde (CID 178007326) is 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde.

What is the SMILES notation for 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde?

The canonical SMILES for 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde is O=Cc1c(O)cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSN5CCCC5)c4F)c3c2)cc1F.

What is the InChIKey of 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde?

The InChIKey is BOOREKHOCSJPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c26-18-3-4-20(31-36-32-5-1-2-6-32)23(28)22(18)24(35)16-11-30-25-15(16)7-14(10-29-25)13-8-19(27)17(12-33)21(34)9-13/h3-4,7-12,31,34H,1-2,5-6H2,(H,29,30).

What are the key properties of 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde?

4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde has a molecular weight of 512.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2,6-difluoro-3-(pyrrolidin-1-ylsulfanylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-fluoro-6-hydroxybenzaldehyde is sourced from PubChem (CID 178007326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).