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

C49H39Cl2F6N9O5S — CID 158941227

About 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde (PubChem CID 158941227) has the molecular formula C49H39Cl2F6N9O5S and a molecular weight of 1050.87 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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde
• PubChem CID: 158941227
• Molecular Formula: C49H39Cl2F6N9O5S
• Molecular Weight: 1050.87 g/mol
• Exact Mass: 1049.21
• IUPAC Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)cn1.Nc1ccc(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)cn1.O=Cc1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C22H18ClF3N4O.C19H15ClN4O2S.C8H6F3NO2/c23-17-8-19-16(11-29-21(19)30-12-17)7-15-2-5-18(27-10-15)4-1-14-3-6-20(28-9-14)31-13-22(24,25)26;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/h2-3,5-6,8-12H,1,4,7,13H2,(H,29,30);1-7,9-12H,8H2,(H2,21,22);1-4H,5H2
• InChIKey: JKGSHOGHRATFPK-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 193.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.87
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde (CID 158941227) is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]pyridin-2-amine;5-chloro-3-[[6-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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)cn1.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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde?

The InChIKey is JKGSHOGHRATFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O.C19H15ClN4O2S.C8H6F3NO2/c23-17-8-19-16(11-29-21(19)30-12-17)7-15-2-5-18(27-10-15)4-1-14-3-6-20(28-9-14)31-13-22(24,25)26;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/h2-3,5-6,8-12H,1,4,7,13H2,(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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde has a molecular weight of 1050.87 g/mol, XLogP of 10.65, 14 rotatable bonds, 2 hydrogen bond donors, and 13 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-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine;6-(2,2,2-trifluoroethoxy)pyridine-3-carbaldehyde is sourced from PubChem (CID 158941227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).