N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide

C18H18FN5O3 — CID 145159424

IUPACN-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide
SMILESN/C(=N\C(=O)CCO)c1c[nH]c2ncccc12.NC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12N4O2.C7H6FNO/c12-10(15-9(17)3-5-16)8-6-14-11-7(8)2-1-4-13-11;8-6-3-1-5(2-4-6)7(9)10/h1-2,4,6,16H,3,5H2,(H,13,14)(H2,12,15,17);1-4H,(H2,9,10)
InChIKeyKVEXFVVJEKLBDB-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.10
Rot. Bonds4

About N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide

N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide (PubChem CID 145159424) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide.

Molecular Properties

Compound NameN-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide
PubChem CID145159424
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC NameN-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide
SMILESN/C(=N\C(=O)CCO)c1c[nH]c2ncccc12.NC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12N4O2.C7H6FNO/c12-10(15-9(17)3-5-16)8-6-14-11-7(8)2-1-4-13-11;8-6-3-1-5(2-4-6)7(9)10/h1-2,4,6,16H,3,5H2,(H,13,14)(H2,12,15,17);1-4H,(H2,9,10)
InChIKeyKVEXFVVJEKLBDB-UHFFFAOYSA-N
XLogP1.10
TPSA147.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide 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

N'-hydroxy-1H-pyrrolo[2,3-b]pyridine-3-carboximidamide
CID 137244743
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69376729
1H-pyrrolo[2,3-b]pyridin-3-yl-(3,4,5-trifluorophenyl)methanone
CID 63187542
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
(2-bromo-4-fluorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339392
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
1-[4-carbamoyl-2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonic acid
CID 87088988
2,2,3,3,3-pentafluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 114037995
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
CID 58217085
[2-(difluoromethoxy)phenyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339376

Frequently Asked Questions

What is the IUPAC name of N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide?
The IUPAC name of N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide (CID 145159424) is N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide.
What is the SMILES notation for N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide?
The canonical SMILES for N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide is N/C(=N\C(=O)CCO)c1c[nH]c2ncccc12.NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide?
The InChIKey is KVEXFVVJEKLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2.C7H6FNO/c12-10(15-9(17)3-5-16)8-6-14-11-7(8)2-1-4-13-11;8-6-3-1-5(2-4-6)7(9)10/h1-2,4,6,16H,3,5H2,(H,13,14)(H2,12,15,17);1-4H,(H2,9,10).
What are the key properties of N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide?
N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide has a molecular weight of 371.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-hydroxypropanamide;4-fluorobenzamide is sourced from PubChem (CID 145159424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).