N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide

C24H24FN5O3 — CID 163298551

IUPACN-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1C)C(=O)NCC2
InChIInChI=1S/C24H24FN5O3/c1-3-20(31)27-11-12-33-19-13-26-9-7-15(19)22-23(21-18(30-22)8-10-28-24(21)32)29-17-6-4-5-16(25)14(17)2/h3-7,9,13,29-30H,1,8,10-12H2,2H3,(H,27,31)(H,28,32)
InChIKeyQMFYBIAYDBKJLA-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.23
Rot. Bonds8

About N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide

N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide (PubChem CID 163298551) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
PubChem CID163298551
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC NameN-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1C)C(=O)NCC2
InChIInChI=1S/C24H24FN5O3/c1-3-20(31)27-11-12-33-19-13-26-9-7-15(19)22-23(21-18(30-22)8-10-28-24(21)32)29-17-6-4-5-16(25)14(17)2/h3-7,9,13,29-30H,1,8,10-12H2,2H3,(H,27,31)(H,28,32)
InChIKeyQMFYBIAYDBKJLA-UHFFFAOYSA-N
XLogP3.23
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide (CID 163298551) is N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide is C=CC(=O)NCCOc1cnccc1-c1[nH]c2c(c1Nc1cccc(F)c1C)C(=O)NCC2.
What is the InChIKey of N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
The InChIKey is QMFYBIAYDBKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-3-20(31)27-11-12-33-19-13-26-9-7-15(19)22-23(21-18(30-22)8-10-28-24(21)32)29-17-6-4-5-16(25)14(17)2/h3-7,9,13,29-30H,1,8,10-12H2,2H3,(H,27,31)(H,28,32).
What are the key properties of N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide?
N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide has a molecular weight of 449.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(3-fluoro-2-methylanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]prop-2-enamide is sourced from PubChem (CID 163298551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).