3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

C26H28FN5O — CID 146370861

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C)cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)c1
InChIInChI=1S/C26H28FN5O/c1-16-8-17(2)10-19(9-16)14-30-25(33)22-12-20(15-31-26-28-6-7-29-26)11-21(13-22)23-4-5-24(27)32-18(23)3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,30,33)(H2,28,29,31)
InChIKeyXTTCEUVGQFYKBU-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.79
Rot. Bonds6

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (PubChem CID 146370861) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
PubChem CID146370861
Molecular FormulaC26H28FN5O
Molecular Weight445.54 g/mol
Exact Mass445.23
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
SMILESCc1cc(C)cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)c1
InChIInChI=1S/C26H28FN5O/c1-16-8-17(2)10-19(9-16)14-30-25(33)22-12-20(15-31-26-28-6-7-29-26)11-21(13-22)23-4-5-24(27)32-18(23)3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,30,33)(H2,28,29,31)
InChIKeyXTTCEUVGQFYKBU-UHFFFAOYSA-N
XLogP3.79
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide (CID 146370861) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is Cc1cc(C)cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)nc3C)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
The InChIKey is XTTCEUVGQFYKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O/c1-16-8-17(2)10-19(9-16)14-30-25(33)22-12-20(15-31-26-28-6-7-29-26)11-21(13-22)23-4-5-24(27)32-18(23)3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,30,33)(H2,28,29,31).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide has a molecular weight of 445.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethylphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).