[2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

C23H25F2N6O5+ — CID 171935192

IUPAC[2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(CC(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C23H25F2N6O5/c1-15(30-13-28-31(14-30)11-20(32)18-9-17(24)6-7-19(18)25)36-23(34)29(3)22-16(5-4-8-27-22)12-35-21(33)10-26-2/h4-9,13-15,26H,10-12H2,1-3H3/q+1
InChIKeyGHHJMYAUMWFEIE-UHFFFAOYSA-N
MW503.49 g/mol
LogP1.78
Rot. Bonds10

About [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate

[2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (PubChem CID 171935192) has the molecular formula C23H25F2N6O5+ and a molecular weight of 503.49 g/mol. Its IUPAC name is [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.

Molecular Properties

Compound Name[2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
PubChem CID171935192
Molecular FormulaC23H25F2N6O5+
Molecular Weight503.49 g/mol
Exact Mass503.18
IUPAC Name[2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
SMILESCNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(CC(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C23H25F2N6O5/c1-15(30-13-28-31(14-30)11-20(32)18-9-17(24)6-7-19(18)25)36-23(34)29(3)22-16(5-4-8-27-22)12-35-21(33)10-26-2/h4-9,13-15,26H,10-12H2,1-3H3/q+1
InChIKeyGHHJMYAUMWFEIE-UHFFFAOYSA-N
XLogP1.78
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-[[(2S)-3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyridine-3-carboxylate
CID 140546609
Methyl 6-[5-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 156268175
Benzyl 6-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyridine-3-carboxylate
CID 174624236
(1-Butyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 18283606
(1-Propyltetrazol-5-yl)methyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 27011915
(1-Propyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 27027535
Ethyl 6-[4-[3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 55911338
[1-[(3-Fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 56292524
[1-[2-(4-Fluorophenyl)ethylamino]-1-oxopropan-2-yl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 56370999
(4-Ethyl-5-methyl-1,2,4-triazol-3-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 71846930
[2-[1-[1-[2-(2,5-Difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 176477558
[2-[1-[1-[[(2R,3S)-2-(2,5-difluorophenyl)-3-methyl-4-oxooxetan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate
CID 176477608

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The IUPAC name of [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate (CID 171935192) is [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate.
What is the SMILES notation for [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The canonical SMILES for [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(CC(=O)c2cc(F)ccc2F)c1.
What is the InChIKey of [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
The InChIKey is GHHJMYAUMWFEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N6O5/c1-15(30-13-28-31(14-30)11-20(32)18-9-17(24)6-7-19(18)25)36-23(34)29(3)22-16(5-4-8-27-22)12-35-21(33)10-26-2/h4-9,13-15,26H,10-12H2,1-3H3/q+1.
What are the key properties of [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate?
[2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate has a molecular weight of 503.49 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-[2-(2,5-difluorophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]-3-pyridinyl]methyl 2-(methylamino)acetate is sourced from PubChem (CID 171935192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).