2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide

C22H19Cl2F2N5O3+2 — CID 59088769

IUPAC2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H17Cl2F2N5O3/c23-16-5-6-17(24)15(9-16)12-28-21(32)10-18-14(11-27)4-7-20(31(18)34)29-13-22(25,26)19-3-1-2-8-30(19)33/h1-9,34H,10,12-13H2,(H-,28,32,33)/p+2
InChIKeyVETKTMDJTSTION-UHFFFAOYSA-P
MW510.33 g/mol
LogP2.98
Rot. Bonds8

About 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide

2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide (PubChem CID 59088769) has the molecular formula C22H19Cl2F2N5O3+2 and a molecular weight of 510.33 g/mol. Its IUPAC name is 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
PubChem CID59088769
Molecular FormulaC22H19Cl2F2N5O3+2
Molecular Weight510.33 g/mol
Exact Mass509.08
IUPAC Name2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H17Cl2F2N5O3/c23-16-5-6-17(24)15(9-16)12-28-21(32)10-18-14(11-27)4-7-20(31(18)34)29-13-22(25,26)19-3-1-2-8-30(19)33/h1-9,34H,10,12-13H2,(H-,28,32,33)/p+2
InChIKeyVETKTMDJTSTION-UHFFFAOYSA-P
XLogP2.98
TPSA113.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.33
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide (CID 59088769) is 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide is N#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The InChIKey is VETKTMDJTSTION-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H17Cl2F2N5O3/c23-16-5-6-17(24)15(9-16)12-28-21(32)10-18-14(11-27)4-7-20(31(18)34)29-13-22(25,26)19-3-1-2-8-30(19)33/h1-9,34H,10,12-13H2,(H-,28,32,33)/p+2.
What are the key properties of 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide has a molecular weight of 510.33 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 59088769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).