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

C23H23ClF2N6O3+2 — CID 59088803

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C23H21ClF2N6O3/c24-18-6-4-15(11-27)17(9-18)13-29-22(33)10-19-16(12-28)5-7-21(32(19)35)30-14-23(25,26)20-3-1-2-8-31(20)34/h1-9,35H,10-11,13-14,27H2,(H-,29,33,34)/p+2
InChIKeyBCDCDAAPXPCOSE-UHFFFAOYSA-P
MW504.93 g/mol
LogP1.78
Rot. Bonds9

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

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (PubChem CID 59088803) has the molecular formula C23H23ClF2N6O3+2 and a molecular weight of 504.93 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]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-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
PubChem CID59088803
Molecular FormulaC23H23ClF2N6O3+2
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[n+](O)c1CC(=O)NCc1cc(Cl)ccc1CN
InChIInChI=1S/C23H21ClF2N6O3/c24-18-6-4-15(11-27)17(9-18)13-29-22(33)10-19-16(12-28)5-7-21(32(19)35)30-14-23(25,26)20-3-1-2-8-31(20)34/h1-9,35H,10-11,13-14,27H2,(H-,29,33,34)/p+2
InChIKeyBCDCDAAPXPCOSE-UHFFFAOYSA-P
XLogP1.78
TPSA139.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 51.78
H-Bond Donors ≤ 55
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-(1-hydroxypyridin-1-ium-2-yl)ethyl]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-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (CID 59088803) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]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-(1-hydroxypyridin-1-ium-2-yl)ethyl]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-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is N#Cc1ccc(NCC(F)(F)c2cccc[n+]2O)[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-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The InChIKey is BCDCDAAPXPCOSE-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H21ClF2N6O3/c24-18-6-4-15(11-27)17(9-18)13-29-22(33)10-19-16(12-28)5-7-21(32(19)35)30-14-23(25,26)20-3-1-2-8-31(20)34/h1-9,35H,10-11,13-14,27H2,(H-,29,33,34)/p+2.
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-[3-cyano-6-[[2,2-difluoro-2-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide has a molecular weight of 504.93 g/mol, XLogP of 1.78, 9 rotatable bonds, 5 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-(1-hydroxypyridin-1-ium-2-yl)ethyl]amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is sourced from PubChem (CID 59088803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).