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

C21H23FN4O3 — CID 118905442

IUPAC2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCc1cnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3/c1-2-19-10-24-20(26(19)12-14-3-5-16(22)6-4-14)11-23-9-17-7-15(21(28)29)8-18(13-27)25-17/h3-8,10,23,27H,2,9,11-13H2,1H3,(H,28,29)
InChIKeyXPJDQLTUNXSCQT-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.51
Rot. Bonds9

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

2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 118905442) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID118905442
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESCCc1cnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3/c1-2-19-10-24-20(26(19)12-14-3-5-16(22)6-4-14)11-23-9-17-7-15(21(28)29)8-18(13-27)25-17/h3-8,10,23,27H,2,9,11-13H2,1H3,(H,28,29)
InChIKeyXPJDQLTUNXSCQT-UHFFFAOYSA-N
XLogP2.51
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 118905442) is 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is CCc1cnc(CNCc2cc(C(=O)O)cc(CO)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is XPJDQLTUNXSCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-2-19-10-24-20(26(19)12-14-3-5-16(22)6-4-14)11-23-9-17-7-15(21(28)29)8-18(13-27)25-17/h3-8,10,23,27H,2,9,11-13H2,1H3,(H,28,29).
What are the key properties of 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 398.44 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118905442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).