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

C24H24ClF2N6O2+ — CID 59088775

IUPACN-[[2-(2-aminoethyl)-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)ccc1CCN
InChIInChI=1S/C24H23ClF2N6O2/c25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33(20)35)32-15-24(26,27)21-3-1-2-10-30-21/h1-7,10-11,35H,8-9,12,14-15,28H2,(H,31,34)/p+1
InChIKeyLDRTWSLTLYMZFS-UHFFFAOYSA-O
MW501.95 g/mol
LogP2.70
Rot. Bonds10

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

N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (PubChem CID 59088775) has the molecular formula C24H24ClF2N6O2+ and a molecular weight of 501.95 g/mol. Its IUPAC name is N-[[2-(2-aminoethyl)-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-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
PubChem CID59088775
Molecular FormulaC24H24ClF2N6O2+
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC NameN-[[2-(2-aminoethyl)-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)ccc1CCN
InChIInChI=1S/C24H23ClF2N6O2/c25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33(20)35)32-15-24(26,27)21-3-1-2-10-30-21/h1-7,10-11,35H,8-9,12,14-15,28H2,(H,31,34)/p+1
InChIKeyLDRTWSLTLYMZFS-UHFFFAOYSA-O
XLogP2.70
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 52.70
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-(2-aminoethyl)-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-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (CID 59088775) is N-[[2-(2-aminoethyl)-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-(2-aminoethyl)-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-(2-aminoethyl)-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)ccc1CCN.
What is the InChIKey of N-[[2-(2-aminoethyl)-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 LDRTWSLTLYMZFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23ClF2N6O2/c25-19-6-4-16(8-9-28)18(11-19)14-31-23(34)12-20-17(13-29)5-7-22(33(20)35)32-15-24(26,27)21-3-1-2-10-30-21/h1-7,10-11,35H,8-9,12,14-15,28H2,(H,31,34)/p+1.
What are the key properties of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
N-[[2-(2-aminoethyl)-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 501.95 g/mol, XLogP of 2.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-aminoethyl)-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 59088775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).