2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

C22H24FN5O3 — CID 118905492

IUPAC2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2ncc(CCC(N)=O)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN5O3/c1-14-8-16(22(30)31)9-18(27-14)10-25-12-21-26-11-19(6-7-20(24)29)28(21)13-15-2-4-17(23)5-3-15/h2-5,8-9,11,25H,6-7,10,12-13H2,1H3,(H2,24,29)(H,30,31)
InChIKeyCJKWMGVCGVKWBI-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.18
Rot. Bonds10

About 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid

2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (PubChem CID 118905492) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
PubChem CID118905492
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid
SMILESCc1cc(C(=O)O)cc(CNCc2ncc(CCC(N)=O)n2Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H24FN5O3/c1-14-8-16(22(30)31)9-18(27-14)10-25-12-21-26-11-19(6-7-20(24)29)28(21)13-15-2-4-17(23)5-3-15/h2-5,8-9,11,25H,6-7,10,12-13H2,1H3,(H2,24,29)(H,30,31)
InChIKeyCJKWMGVCGVKWBI-UHFFFAOYSA-N
XLogP2.18
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The IUPAC name of 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid (CID 118905492) is 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is Cc1cc(C(=O)O)cc(CNCc2ncc(CCC(N)=O)n2Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
The InChIKey is CJKWMGVCGVKWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-14-8-16(22(30)31)9-18(27-14)10-25-12-21-26-11-19(6-7-20(24)29)28(21)13-15-2-4-17(23)5-3-15/h2-5,8-9,11,25H,6-7,10,12-13H2,1H3,(H2,24,29)(H,30,31).
What are the key properties of 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid?
2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid has a molecular weight of 425.46 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-amino-3-oxopropyl)-1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 118905492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).