N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide

C21H16FN5O3 — CID 53022362

IUPACN-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16FN5O3/c22-16-7-3-14(4-8-16)13-26-19(25-18-2-1-11-23-20(18)26)12-24-21(28)15-5-9-17(10-6-15)27(29)30/h1-11H,12-13H2,(H,24,28)
InChIKeyJLXAZRBFPVAXFJ-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.46
Rot. Bonds6

About N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide

N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide (PubChem CID 53022362) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide
PubChem CID53022362
Molecular FormulaC21H16FN5O3
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC NameN-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16FN5O3/c22-16-7-3-14(4-8-16)13-26-19(25-18-2-1-11-23-20(18)26)12-24-21(28)15-5-9-17(10-6-15)27(29)30/h1-11H,12-13H2,(H,24,28)
InChIKeyJLXAZRBFPVAXFJ-UHFFFAOYSA-N
XLogP3.46
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)ethyl N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 175151607
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 20908295
3,4-diethoxy-N-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzamide
CID 53022332
3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)imidazo[4,5-b]pyridine
CID 117165937
4-fluoro-N-[[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17008866
4-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanylmethyl]-N-(3-methylbutyl)benzamide
CID 20908297
N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-2-methylpropanamide
CID 53020555
N-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]furan-2-carboxamide
CID 53022329
4-fluoro-N-[2-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]benzamide
CID 83278480
4-[[2-[(4-fluorophenyl)methylsulfanyl]imidazo[4,5-b]pyridin-3-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 20887383
3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 117159967

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide (CID 53022362) is N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide is O=C(NCc1nc2cccnc2n1Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide?
The InChIKey is JLXAZRBFPVAXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3/c22-16-7-3-14(4-8-16)13-26-19(25-18-2-1-11-23-20(18)26)12-24-21(28)15-5-9-17(10-6-15)27(29)30/h1-11H,12-13H2,(H,24,28).
What are the key properties of N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide?
N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide has a molecular weight of 405.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 53022362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).