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

C23H22FN5O2 — CID 58259363

IUPAC3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4ccc(OC)nc4)nc3F)c2c1
InChIInChI=1S/C23H22FN5O2/c1-25-23(30)17-10-19-16(12-27-22(19)28-13-17)9-15-5-7-18(29-21(15)24)6-3-14-4-8-20(31-2)26-11-14/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyRGDWDGKXDUAQAF-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.24
Rot. Bonds7

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

3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 58259363) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID58259363
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4ccc(OC)nc4)nc3F)c2c1
InChIInChI=1S/C23H22FN5O2/c1-25-23(30)17-10-19-16(12-27-22(19)28-13-17)9-15-5-7-18(29-21(15)24)6-3-14-4-8-20(31-2)26-11-14/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,25,30)(H,27,28)
InChIKeyRGDWDGKXDUAQAF-UHFFFAOYSA-N
XLogP3.24
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 58259363) is 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CNC(=O)c1cnc2[nH]cc(Cc3ccc(CCc4ccc(OC)nc4)nc3F)c2c1.
What is the InChIKey of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is RGDWDGKXDUAQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-25-23(30)17-10-19-16(12-27-22(19)28-13-17)9-15-5-7-18(29-21(15)24)6-3-14-4-8-20(31-2)26-11-14/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,25,30)(H,27,28).
What are the key properties of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 58259363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).