1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea

C17H21FN6O — CID 122566230

IUPAC1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)NCCCc1cnn(C)c1
InChIInChI=1S/C17H21FN6O/c1-23(11-16-21-14-6-5-13(18)8-15(14)22-16)17(25)19-7-3-4-12-9-20-24(2)10-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,25)(H,21,22)
InChIKeyCIUFLJQJJCJVST-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.21
Rot. Bonds6

About 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea

1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 122566230) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID122566230
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)NCCCc1cnn(C)c1
InChIInChI=1S/C17H21FN6O/c1-23(11-16-21-14-6-5-13(18)8-15(14)22-16)17(25)19-7-3-4-12-9-20-24(2)10-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,25)(H,21,22)
InChIKeyCIUFLJQJJCJVST-UHFFFAOYSA-N
XLogP2.21
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylcarbamoylamino)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]acetamide
CID 90650123
1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 125446054
3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methylurea
CID 122572700
2-[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]-3H-benzimidazol-5-amine
CID 61438668
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxamide
CID 162625615
3-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 70742540
3-(3-fluorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 91785576
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 56874874
N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3-methylsulfanylpropanamide
CID 91781034
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
CID 70742457
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N,1,2-trimethylimidazole-4-sulfonamide
CID 131900540
(3S)-3-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 97196027

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea (CID 122566230) is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea is CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)NCCCc1cnn(C)c1.
What is the InChIKey of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is CIUFLJQJJCJVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-23(11-16-21-14-6-5-13(18)8-15(14)22-16)17(25)19-7-3-4-12-9-20-24(2)10-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,25)(H,21,22).
What are the key properties of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 122566230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).