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

C20H22FN5O3 — CID 118905611

IUPAC2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN5O3/c1-2-18-24-25-19(26(18)11-13-3-5-15(21)6-4-13)10-22-9-16-7-14(20(28)29)8-17(12-27)23-16/h3-8,22,27H,2,9-12H2,1H3,(H,28,29)
InChIKeyDPUGLFPKDXOLEA-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.90
Rot. Bonds9

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

2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 118905611) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID118905611
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN5O3/c1-2-18-24-25-19(26(18)11-13-3-5-15(21)6-4-13)10-22-9-16-7-14(20(28)29)8-17(12-27)23-16/h3-8,22,27H,2,9-12H2,1H3,(H,28,29)
InChIKeyDPUGLFPKDXOLEA-UHFFFAOYSA-N
XLogP1.90
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 118905611) is 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is CCc1nnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is DPUGLFPKDXOLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-2-18-24-25-19(26(18)11-13-3-5-15(21)6-4-13)10-22-9-16-7-14(20(28)29)8-17(12-27)23-16/h3-8,22,27H,2,9-12H2,1H3,(H,28,29).
What are the key properties of 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 399.43 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118905611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).