N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

C21H13F2N5O4 — CID 74424460

IUPACN-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ncc([N+](=O)[O-])cc3n2O)c(F)c1
InChIInChI=1S/C21H13F2N5O4/c22-13-4-1-12(2-5-13)3-8-19(29)25-14-6-7-16(17(23)9-14)21-26-20-18(27(21)30)10-15(11-24-20)28(31)32/h1-11,30H,(H,25,29)
InChIKeyCUHCBANIKPTGGE-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.17
Rot. Bonds5

About N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide

N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 74424460) has the molecular formula C21H13F2N5O4 and a molecular weight of 437.36 g/mol. Its IUPAC name is N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID74424460
Molecular FormulaC21H13F2N5O4
Molecular Weight437.36 g/mol
Exact Mass437.09
IUPAC NameN-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ncc([N+](=O)[O-])cc3n2O)c(F)c1
InChIInChI=1S/C21H13F2N5O4/c22-13-4-1-12(2-5-13)3-8-19(29)25-14-6-7-16(17(23)9-14)21-26-20-18(27(21)30)10-15(11-24-20)28(31)32/h1-11,30H,(H,25,29)
InChIKeyCUHCBANIKPTGGE-UHFFFAOYSA-N
XLogP4.17
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55713791
N-(3,4-difluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 4695232
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
(E)-N-(6-bromo-3-pyridinyl)-3-(4-nitrophenyl)prop-2-enamide
CID 103789272
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-N-(6-bromo-3-pyridinyl)-3-(4-fluorophenyl)prop-2-enamide
CID 103789430

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 74424460) is N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ncc([N+](=O)[O-])cc3n2O)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is CUHCBANIKPTGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5O4/c22-13-4-1-12(2-5-13)3-8-19(29)25-14-6-7-16(17(23)9-14)21-26-20-18(27(21)30)10-15(11-24-20)28(31)32/h1-11,30H,(H,25,29).
What are the key properties of N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide?
N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 437.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1-hydroxy-6-nitroimidazo[4,5-b]pyridin-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 74424460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).