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

C25H26FN5O2 — CID 146370725

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C)c2)c1
InChIInChI=1S/C25H26FN5O2/c1-16-9-20(26)3-4-23(16)18-10-17(14-31-25-28-7-8-29-25)11-19(12-18)24(32)30-15-21-13-22(33-2)5-6-27-21/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,32)(H2,28,29,31)
InChIKeyRBDYJTGVBGRXOI-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.18
Rot. Bonds7

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

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (PubChem CID 146370725) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
PubChem CID146370725
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C)c2)c1
InChIInChI=1S/C25H26FN5O2/c1-16-9-20(26)3-4-23(16)18-10-17(14-31-25-28-7-8-29-25)11-19(12-18)24(32)30-15-21-13-22(33-2)5-6-27-21/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,32)(H2,28,29,31)
InChIKeyRBDYJTGVBGRXOI-UHFFFAOYSA-N
XLogP3.18
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.18
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-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide (CID 146370725) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-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-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3ccc(F)cc3C)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
The InChIKey is RBDYJTGVBGRXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-16-9-20(26)3-4-23(16)18-10-17(14-31-25-28-7-8-29-25)11-19(12-18)24(32)30-15-21-13-22(33-2)5-6-27-21/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,30,32)(H2,28,29,31).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-5-(4-fluoro-2-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 3.18, 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-methylphenyl)-N-[(4-methoxy-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146370725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).