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

C26H28FN5O3 — CID 146370979

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCOc1ccc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)cnc3F)c2)cc1OC
InChIInChI=1S/C26H28FN5O3/c1-16-8-21(24(27)30-13-16)19-9-18(15-32-26-28-6-7-29-26)10-20(12-19)25(33)31-14-17-4-5-22(34-2)23(11-17)35-3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,28,29,32)
InChIKeySUOUCMZYAGVKLI-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.19
Rot. Bonds8

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

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide (PubChem CID 146370979) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
PubChem CID146370979
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide
SMILESCOc1ccc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)cnc3F)c2)cc1OC
InChIInChI=1S/C26H28FN5O3/c1-16-8-21(24(27)30-13-16)19-9-18(15-32-26-28-6-7-29-26)10-20(12-19)25(33)31-14-17-4-5-22(34-2)23(11-17)35-3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,28,29,32)
InChIKeySUOUCMZYAGVKLI-UHFFFAOYSA-N
XLogP3.19
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide (CID 146370979) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide is COc1ccc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C)cnc3F)c2)cc1OC.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
The InChIKey is SUOUCMZYAGVKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-16-8-21(24(27)30-13-16)19-9-18(15-32-26-28-6-7-29-26)10-20(12-19)25(33)31-14-17-4-5-22(34-2)23(11-17)35-3/h4-5,8-13H,6-7,14-15H2,1-3H3,(H,31,33)(H2,28,29,32).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide has a molecular weight of 477.54 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-5-(2-fluoro-5-methyl-3-pyridinyl)benzamide is sourced from PubChem (CID 146370979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).