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

C21H24FN5O3 — CID 118905757

IUPACmethyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
SMILESCCc1nnc(CNCc2cc(C(=O)OC)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c1-3-19-25-26-20(27(19)12-14-4-6-16(22)7-5-14)11-23-10-17-8-15(21(29)30-2)9-18(13-28)24-17/h4-9,23,28H,3,10-13H2,1-2H3
InChIKeyZDQVYLCMXACXIY-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.99
Rot. Bonds9

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

methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate (PubChem CID 118905757) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
PubChem CID118905757
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Namemethyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
SMILESCCc1nnc(CNCc2cc(C(=O)OC)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN5O3/c1-3-19-25-26-20(27(19)12-14-4-6-16(22)7-5-14)11-23-10-17-8-15(21(29)30-2)9-18(13-28)24-17/h4-9,23,28H,3,10-13H2,1-2H3
InChIKeyZDQVYLCMXACXIY-UHFFFAOYSA-N
XLogP1.99
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate (CID 118905757) is methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate is CCc1nnc(CNCc2cc(C(=O)OC)cc(CO)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
The InChIKey is ZDQVYLCMXACXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-3-19-25-26-20(27(19)12-14-4-6-16(22)7-5-14)11-23-10-17-8-15(21(29)30-2)9-18(13-28)24-17/h4-9,23,28H,3,10-13H2,1-2H3.
What are the key properties of methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 118905757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).