2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

C22H22Cl2F2N4O3+2 — CID 6398473

IUPAC2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1
InChIKeyGNYWBETUYIZBHL-CQSZACIVSA-P
MW499.35 g/mol
LogP3.67
Rot. Bonds8

About 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide

2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (PubChem CID 6398473) has the molecular formula C22H22Cl2F2N4O3+2 and a molecular weight of 499.35 g/mol. Its IUPAC name is 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
PubChem CID6398473
Molecular FormulaC22H22Cl2F2N4O3+2
Molecular Weight499.35 g/mol
Exact Mass498.10
IUPAC Name2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1
InChIInChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1
InChIKeyGNYWBETUYIZBHL-CQSZACIVSA-P
XLogP3.67
TPSA89.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide (CID 6398473) is 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide is C[C@@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2cccc[n+]2O)[n+]1O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
The InChIKey is GNYWBETUYIZBHL-CQSZACIVSA-P. The full InChI is InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1.
What are the key properties of 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide?
2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide has a molecular weight of 499.35 g/mol, XLogP of 3.67, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(1R)-1-(3-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 6398473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).