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

C20H21FN4O4 — CID 118905599

IUPAC2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CO)nc(CNCc2nc(CO)cn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN4O4/c21-15-3-1-13(2-4-15)9-25-10-18(12-27)24-19(25)8-22-7-16-5-14(20(28)29)6-17(11-26)23-16/h1-6,10,22,26-27H,7-9,11-12H2,(H,28,29)
InChIKeyNVOKEJXKBRPVCE-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.44
Rot. Bonds9

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

2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (PubChem CID 118905599) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
PubChem CID118905599
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(CO)nc(CNCc2nc(CO)cn2Cc2ccc(F)cc2)c1
InChIInChI=1S/C20H21FN4O4/c21-15-3-1-13(2-4-15)9-25-10-18(12-27)24-19(25)8-22-7-16-5-14(20(28)29)6-17(11-26)23-16/h1-6,10,22,26-27H,7-9,11-12H2,(H,28,29)
InChIKeyNVOKEJXKBRPVCE-UHFFFAOYSA-N
XLogP1.44
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid (CID 118905599) is 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is O=C(O)c1cc(CO)nc(CNCc2nc(CO)cn2Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
The InChIKey is NVOKEJXKBRPVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-15-3-1-13(2-4-15)9-25-10-18(12-27)24-19(25)8-22-7-16-5-14(20(28)29)6-17(11-26)23-16/h1-6,10,22,26-27H,7-9,11-12H2,(H,28,29).
What are the key properties of 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid?
2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid has a molecular weight of 400.41 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]methylamino]methyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 118905599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).