2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

C23H25FN4O2 — CID 118905609

IUPAC2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2ncc(C3CCC3)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN4O2/c1-15-9-18(23(29)30)10-20(27-15)11-25-13-22-26-12-21(17-3-2-4-17)28(22)14-16-5-7-19(24)8-6-16/h5-10,12,17,25H,2-4,11,13-14H2,1H3,(H,29,30)
InChIKeyUYBRKGQNVJFLDU-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.03
Rot. Bonds8

About 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 118905609) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID118905609
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2ncc(C3CCC3)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN4O2/c1-15-9-18(23(29)30)10-20(27-15)11-25-13-22-26-12-21(17-3-2-4-17)28(22)14-16-5-7-19(24)8-6-16/h5-10,12,17,25H,2-4,11,13-14H2,1H3,(H,29,30)
InChIKeyUYBRKGQNVJFLDU-UHFFFAOYSA-N
XLogP4.03
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 118905609) is 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(CNCc2ncc(C3CCC3)n2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is UYBRKGQNVJFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15-9-18(23(29)30)10-20(27-15)11-25-13-22-26-12-21(17-3-2-4-17)28(22)14-16-5-7-19(24)8-6-16/h5-10,12,17,25H,2-4,11,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-cyclobutyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 118905609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).