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

C20H22FN5O3 — CID 118905639

IUPACmethyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CO)nc(CNCc2nnc(C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN5O3/c1-13-24-25-19(26(13)11-14-3-5-16(21)6-4-14)10-22-9-17-7-15(20(28)29-2)8-18(12-27)23-17/h3-8,22,27H,9-12H2,1-2H3
InChIKeyMZDFFNRMMAEUJO-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.74
Rot. Bonds8

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

methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate (PubChem CID 118905639) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
PubChem CID118905639
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Namemethyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(CO)nc(CNCc2nnc(C)n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN5O3/c1-13-24-25-19(26(13)11-14-3-5-16(21)6-4-14)10-22-9-17-7-15(20(28)29-2)8-18(12-27)23-17/h3-8,22,27H,9-12H2,1-2H3
InChIKeyMZDFFNRMMAEUJO-UHFFFAOYSA-N
XLogP1.74
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate (CID 118905639) is methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate is COC(=O)c1cc(CO)nc(CNCc2nnc(C)n2Cc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
The InChIKey is MZDFFNRMMAEUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-13-24-25-19(26(13)11-14-3-5-16(21)6-4-14)10-22-9-17-7-15(20(28)29-2)8-18(12-27)23-17/h3-8,22,27H,9-12H2,1-2H3.
What are the key properties of methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate?
methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 118905639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).