methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

C23H26FN5O5 — CID 118905503

IUPACmethyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CNCc2nnc(C(C)O)n2Cc2ccc(F)cc2)nc(COC(C)=O)c1
InChIInChI=1S/C23H26FN5O5/c1-14(30)22-28-27-21(29(22)12-16-4-6-18(24)7-5-16)11-25-10-19-8-17(23(32)33-3)9-20(26-19)13-34-15(2)31/h4-9,14,25,30H,10-13H2,1-3H3
InChIKeyIKYXMMIMGFMXJQ-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.05
Rot. Bonds10

About methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (PubChem CID 118905503) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
PubChem CID118905503
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Namemethyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CNCc2nnc(C(C)O)n2Cc2ccc(F)cc2)nc(COC(C)=O)c1
InChIInChI=1S/C23H26FN5O5/c1-14(30)22-28-27-21(29(22)12-16-4-6-18(24)7-5-16)11-25-10-19-8-17(23(32)33-3)9-20(26-19)13-34-15(2)31/h4-9,14,25,30H,10-13H2,1-3H3
InChIKeyIKYXMMIMGFMXJQ-UHFFFAOYSA-N
XLogP2.05
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (CID 118905503) is methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is COC(=O)c1cc(CNCc2nnc(C(C)O)n2Cc2ccc(F)cc2)nc(COC(C)=O)c1.
What is the InChIKey of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is IKYXMMIMGFMXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5/c1-14(30)22-28-27-21(29(22)12-16-4-6-18(24)7-5-16)11-25-10-19-8-17(23(32)33-3)9-20(26-19)13-34-15(2)31/h4-9,14,25,30H,10-13H2,1-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118905503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).