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

C26H28FN5O2 — CID 146370797

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)c(F)cc3C)c2)c1
InChIInChI=1S/C26H28FN5O2/c1-16-9-24(27)17(2)8-23(16)19-10-18(14-32-26-29-6-7-30-26)11-20(12-19)25(33)31-15-21-13-22(34-3)4-5-28-21/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,29,30,32)
InChIKeyNYVNYZIFEMAPEX-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.49
Rot. Bonds7

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

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (PubChem CID 146370797) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
PubChem CID146370797
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)c(F)cc3C)c2)c1
InChIInChI=1S/C26H28FN5O2/c1-16-9-24(27)17(2)8-23(16)19-10-18(14-32-26-29-6-7-30-26)11-20(12-19)25(33)31-15-21-13-22(34-3)4-5-28-21/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,29,30,32)
InChIKeyNYVNYZIFEMAPEX-UHFFFAOYSA-N
XLogP3.49
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (CID 146370797) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)c(F)cc3C)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The InChIKey is NYVNYZIFEMAPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-16-9-24(27)17(2)8-23(16)19-10-18(14-32-26-29-6-7-30-26)11-20(12-19)25(33)31-15-21-13-22(34-3)4-5-28-21/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,29,30,32).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide has a molecular weight of 461.54 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2,5-dimethylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146370797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).