4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde

C22H14Cl2F3N3O2S — CID 146493746

About 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde

4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde (PubChem CID 146493746) has the molecular formula C22H14Cl2F3N3O2S and a molecular weight of 512.34 g/mol. Its IUPAC name is 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde
• PubChem CID: 146493746
• Molecular Formula: C22H14Cl2F3N3O2S
• Molecular Weight: 512.34 g/mol
• Exact Mass: 511.01
• IUPAC Name: 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C=O)c1Cl)n2Sc1ccccc1
• InChI: InChI=1S/C22H14Cl2F3N3O2S/c1-11-7-16(22(25,26)27)29-21-14(11)8-15(30(21)33-13-5-3-2-4-6-13)19(32)17-18(23)12(10-31)9-28-20(17)24/h2-10,19,32H,1H3
• InChIKey: AKVLBNABWWOMAR-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.34
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde?

The IUPAC name of 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde (CID 146493746) is 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde.

What is the SMILES notation for 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde?

The canonical SMILES for 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde is Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C=O)c1Cl)n2Sc1ccccc1.

What is the InChIKey of 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde?

The InChIKey is AKVLBNABWWOMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F3N3O2S/c1-11-7-16(22(25,26)27)29-21-14(11)8-15(30(21)33-13-5-3-2-4-6-13)19(32)17-18(23)12(10-31)9-28-20(17)24/h2-10,19,32H,1H3.

What are the key properties of 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde?

4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde has a molecular weight of 512.34 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 146493746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).