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

C25H25ClFN5O3 — CID 146370837

IUPAC3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cnc(F)c(Cl)c3)c2)cc(OC)c1
InChIInChI=1S/C25H25ClFN5O3/c1-34-20-7-16(8-21(11-20)35-2)12-31-24(33)18-6-15(13-32-25-28-3-4-29-25)5-17(9-18)19-10-22(26)23(27)30-14-19/h5-11,14H,3-4,12-13H2,1-2H3,(H,31,33)(H2,28,29,32)
InChIKeyBXAYLADJSATDIP-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.54
Rot. Bonds8

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

3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide (PubChem CID 146370837) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
PubChem CID146370837
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cnc(F)c(Cl)c3)c2)cc(OC)c1
InChIInChI=1S/C25H25ClFN5O3/c1-34-20-7-16(8-21(11-20)35-2)12-31-24(33)18-6-15(13-32-25-28-3-4-29-25)5-17(9-18)19-10-22(26)23(27)30-14-19/h5-11,14H,3-4,12-13H2,1-2H3,(H,31,33)(H2,28,29,32)
InChIKeyBXAYLADJSATDIP-UHFFFAOYSA-N
XLogP3.54
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.54
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-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide (CID 146370837) is 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide is COc1cc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cnc(F)c(Cl)c3)c2)cc(OC)c1.
What is the InChIKey of 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
The InChIKey is BXAYLADJSATDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-34-20-7-16(8-21(11-20)35-2)12-31-24(33)18-6-15(13-32-25-28-3-4-29-25)5-17(9-18)19-10-22(26)23(27)30-14-19/h5-11,14H,3-4,12-13H2,1-2H3,(H,31,33)(H2,28,29,32).
What are the key properties of 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide?
3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide has a molecular weight of 497.96 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-fluoro-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 146370837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).