3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide

C28H26FN5O3 — CID 18753907

IUPAC3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CNCCO)cc2F)NC3)c1
InChIInChI=1S/C28H26FN5O3/c29-23-13-17(21-7-2-1-4-19(21)14-31-10-11-35)8-9-22(23)25-27(36)26-24(15-32-25)33-16-34(26)20-6-3-5-18(12-20)28(30)37/h1-9,12-13,16,25,31-32,35H,10-11,14-15H2,(H2,30,37)
InChIKeyKUOITETWRZHXIR-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.89
Rot. Bonds8

About 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide

3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide (PubChem CID 18753907) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
PubChem CID18753907
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide
SMILESNC(=O)c1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CNCCO)cc2F)NC3)c1
InChIInChI=1S/C28H26FN5O3/c29-23-13-17(21-7-2-1-4-19(21)14-31-10-11-35)8-9-22(23)25-27(36)26-24(15-32-25)33-16-34(26)20-6-3-5-18(12-20)28(30)37/h1-9,12-13,16,25,31-32,35H,10-11,14-15H2,(H2,30,37)
InChIKeyKUOITETWRZHXIR-UHFFFAOYSA-N
XLogP2.89
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The IUPAC name of 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide (CID 18753907) is 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The canonical SMILES for 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide is NC(=O)c1cccc(-n2cnc3c2C(=O)C(c2ccc(-c4ccccc4CNCCO)cc2F)NC3)c1.
What is the InChIKey of 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
The InChIKey is KUOITETWRZHXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-23-13-17(21-7-2-1-4-19(21)14-31-10-11-35)8-9-22(23)25-27(36)26-24(15-32-25)33-16-34(26)20-6-3-5-18(12-20)28(30)37/h1-9,12-13,16,25,31-32,35H,10-11,14-15H2,(H2,30,37).
What are the key properties of 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide?
3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide has a molecular weight of 499.55 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-4-[2-[(2-hydroxyethylamino)methyl]phenyl]phenyl]-7-oxo-5,6-dihydro-4H-imidazo[4,5-c]pyridin-1-yl]benzamide is sourced from PubChem (CID 18753907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).