methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C23H20F2N4O3 — CID 58259326

IUPACmethyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4cc(F)cnc4OC)nc3F)c2c1
InChIInChI=1S/C23H20F2N4O3/c1-31-22-14(8-17(24)12-28-22)4-6-18-5-3-13(20(25)29-18)7-15-10-26-21-19(15)9-16(11-27-21)23(30)32-2/h3,5,8-12H,4,6-7H2,1-2H3,(H,26,27)
InChIKeyAWTBKQQIPUEADQ-UHFFFAOYSA-N
MW438.43 g/mol
LogP3.80
Rot. Bonds7

About methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 58259326) has the molecular formula C23H20F2N4O3 and a molecular weight of 438.43 g/mol. Its IUPAC name is methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID58259326
Molecular FormulaC23H20F2N4O3
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Namemethyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4cc(F)cnc4OC)nc3F)c2c1
InChIInChI=1S/C23H20F2N4O3/c1-31-22-14(8-17(24)12-28-22)4-6-18-5-3-13(20(25)29-18)7-15-10-26-21-19(15)9-16(11-27-21)23(30)32-2/h3,5,8-12H,4,6-7H2,1-2H3,(H,26,27)
InChIKeyAWTBKQQIPUEADQ-UHFFFAOYSA-N
XLogP3.80
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate 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 methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 58259326) is methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4cc(F)cnc4OC)nc3F)c2c1.
What is the InChIKey of methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is AWTBKQQIPUEADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3/c1-31-22-14(8-17(24)12-28-22)4-6-18-5-3-13(20(25)29-18)7-15-10-26-21-19(15)9-16(11-27-21)23(30)32-2/h3,5,8-12H,4,6-7H2,1-2H3,(H,26,27).
What are the key properties of methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 438.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 58259326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).