benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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

C49H40Cl2F6N9O5S- — CID 158711932

About benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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

benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 158711932) has the molecular formula C49H40Cl2F6N9O5S- and a molecular weight of 1051.88 g/mol. Its IUPAC name is benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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: benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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: 158711932
• Molecular Formula: C49H40Cl2F6N9O5S-
• Molecular Weight: 1051.88 g/mol
• Exact Mass: 1050.22
• IUPAC Name: benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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(Cc2c[nH]c3ncc(Cl)cc23)cn1.O=Cc1ccc(OCC(F)(F)F)nc1.O=S([O-])c1ccccc1
• InChI: InChI=1S/C22H18ClF3N4O.C13H11ClN4.C8H6F3NO2.C6H6O2S/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;14-10-4-11-9(6-17-13(11)18-7-10)3-8-1-2-12(15)16-5-8;9-8(10,11)5-14-7-2-1-6(4-13)3-12-7;7-9(8)6-4-2-1-3-5-6/h2-3,5-6,8-12H,1,4,7,13H2,(H,29,30);1-2,4-7H,3H2,(H2,15,16)(H,17,18);1-4H,5H2;1-5H,(H,7,8)/p-1
• InChIKey: VJVJYERDMCFFOX-UHFFFAOYSA-M
• XLogP: 10.87
• TPSA: 210.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.88
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 158711932) is benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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(Cc2c[nH]c3ncc(Cl)cc23)cn1.O=Cc1ccc(OCC(F)(F)F)nc1.O=S([O-])c1ccccc1.

What is the InChIKey of benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 VJVJYERDMCFFOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClF3N4O.C13H11ClN4.C8H6F3NO2.C6H6O2S/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;14-10-4-11-9(6-17-13(11)18-7-10)3-8-1-2-12(15)16-5-8;9-8(10,11)5-14-7-2-1-6(4-13)3-12-7;7-9(8)6-4-2-1-3-5-6/h2-3,5-6,8-12H,1,4,7,13H2,(H,29,30);1-2,4-7H,3H2,(H2,15,16)(H,17,18);1-4H,5H2;1-5H,(H,7,8)/p-1.

What are the key properties of benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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?

benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 1051.88 g/mol, XLogP of 10.87, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfinate;5-[(5-chloro-1H-pyrrolo[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 158711932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).