5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde

C50H40Cl2F6N8O5S — CID 157295198

About 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde (PubChem CID 157295198) has the molecular formula C50H40Cl2F6N8O5S and a molecular weight of 1049.88 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• PubChem CID: 157295198
• Molecular Formula: C50H40Cl2F6N8O5S
• Molecular Weight: 1049.88 g/mol
• Exact Mass: 1048.21
• IUPAC Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• SMILES: FC(F)(F)COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1.O=Cc1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C23H19ClF3N3O.C19H15ClN4O2S.C8H6F3NO2/c24-18-10-21-17(12-29-22(21)30-13-18)9-16-2-6-19(28-11-16)5-1-15-3-7-20(8-4-15)31-14-23(25,26)27;20-15-9-17-14(8-13-6-7-18(21)22-10-13)12-24(19(17)23-11-15)27(25,26)16-4-2-1-3-5-16;9-8(10,11)5-14-7-2-1-6(4-13)3-12-7/h2-4,6-8,10-13H,1,5,9,14H2,(H,29,30);1-7,9-12H,8H2,(H2,21,22);1-4H,5H2
• InChIKey: BBGNYCBVJWXKQX-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 180.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.88
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?

The IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde (CID 157295198) is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde.

What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?

The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde is FC(F)(F)COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1.O=Cc1ccc(OCC(F)(F)F)nc1.

What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?

The InChIKey is BBGNYCBVJWXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O.C19H15ClN4O2S.C8H6F3NO2/c24-18-10-21-17(12-29-22(21)30-13-18)9-16-2-6-19(28-11-16)5-1-15-3-7-20(8-4-15)31-14-23(25,26)27;20-15-9-17-14(8-13-6-7-18(21)22-10-13)12-24(19(17)23-11-15)27(25,26)16-4-2-1-3-5-16;9-8(10,11)5-14-7-2-1-6(4-13)3-12-7/h2-4,6-8,10-13H,1,5,9,14H2,(H,29,30);1-7,9-12H,8H2,(H2,21,22);1-4H,5H2.

What are the key properties of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde has a molecular weight of 1049.88 g/mol, XLogP of 11.26, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 157295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).