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

C23H22ClF2N6O2+ — CID 59088786

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,34H,10-11,13-14,27H2,(H,30,33)/p+1
InChIKeyDSUKJUJXPQMPKK-UHFFFAOYSA-O
MW487.92 g/mol
LogP2.65
Rot. Bonds9

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

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (PubChem CID 59088786) has the molecular formula C23H22ClF2N6O2+ and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
PubChem CID59088786
Molecular FormulaC23H22ClF2N6O2+
Molecular Weight487.92 g/mol
Exact Mass487.15
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,34H,10-11,13-14,27H2,(H,30,33)/p+1
InChIKeyDSUKJUJXPQMPKK-UHFFFAOYSA-O
XLogP2.65
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (CID 59088786) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The InChIKey is DSUKJUJXPQMPKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,34H,10-11,13-14,27H2,(H,30,33)/p+1.
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide has a molecular weight of 487.92 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is sourced from PubChem (CID 59088786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).