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

C19H19FN4O3 — CID 118905498

IUPAC2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CO)nc(CNCc2nccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN4O3/c20-15-3-1-13(2-4-15)11-24-6-5-22-18(24)10-21-9-16-7-14(19(26)27)8-17(12-25)23-16/h1-8,21,25H,9-12H2,(H,26,27)
InChIKeyVLCFKTWMGJNLLA-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.95
Rot. Bonds8

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

2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 118905498) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID118905498
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CO)nc(CNCc2nccn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN4O3/c20-15-3-1-13(2-4-15)11-24-6-5-22-18(24)10-21-9-16-7-14(19(26)27)8-17(12-25)23-16/h1-8,21,25H,9-12H2,(H,26,27)
InChIKeyVLCFKTWMGJNLLA-UHFFFAOYSA-N
XLogP1.95
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 118905498) is 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(CO)nc(CNCc2nccn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is VLCFKTWMGJNLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c20-15-3-1-13(2-4-15)11-24-6-5-22-18(24)10-21-9-16-7-14(19(26)27)8-17(12-25)23-16/h1-8,21,25H,9-12H2,(H,26,27).
What are the key properties of 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 370.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118905498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).