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

C22H18Cl2F2N5O2+ — CID 59088797

IUPAC2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H17Cl2F2N5O2/c23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19/h1-9,33H,10,12-13H2,(H,29,32)/p+1
InChIKeyKKAIITDPTUWEHP-UHFFFAOYSA-O
MW493.32 g/mol
LogP3.85
Rot. Bonds8

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

2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide (PubChem CID 59088797) has the molecular formula C22H18Cl2F2N5O2+ and a molecular weight of 493.32 g/mol. Its IUPAC name is 2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
PubChem CID59088797
Molecular FormulaC22H18Cl2F2N5O2+
Molecular Weight493.32 g/mol
Exact Mass492.08
IUPAC Name2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H17Cl2F2N5O2/c23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19/h1-9,33H,10,12-13H2,(H,29,32)/p+1
InChIKeyKKAIITDPTUWEHP-UHFFFAOYSA-O
XLogP3.85
TPSA101.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide (CID 59088797) is 2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide is N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
The InChIKey is KKAIITDPTUWEHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17Cl2F2N5O2/c23-16-5-6-17(24)15(9-16)12-29-21(32)10-18-14(11-27)4-7-20(31(18)33)30-13-22(25,26)19-3-1-2-8-28-19/h1-9,33H,10,12-13H2,(H,29,32)/p+1.
What are the key properties of 2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide?
2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide has a molecular weight of 493.32 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 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-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 59088797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).