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

C23H21F2N3O — CID 58259168

IUPAC3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)cc(CCc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c1
InChIInChI=1S/C23H21F2N3O/c1-14-7-21-17(13-27-23(21)26-12-14)10-16-4-6-19(28-22(16)25)5-3-15-8-18(24)11-20(9-15)29-2/h4,6-9,11-13H,3,5,10H2,1-2H3,(H,26,27)
InChIKeySCJORANVWKNDIB-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.93
Rot. Bonds6

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

3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259168) has the molecular formula C23H21F2N3O and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID58259168
Molecular FormulaC23H21F2N3O
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)cc(CCc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c1
InChIInChI=1S/C23H21F2N3O/c1-14-7-21-17(13-27-23(21)26-12-14)10-16-4-6-19(28-22(16)25)5-3-15-8-18(24)11-20(9-15)29-2/h4,6-9,11-13H,3,5,10H2,1-2H3,(H,26,27)
InChIKeySCJORANVWKNDIB-UHFFFAOYSA-N
XLogP4.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-fluoro-6-[2-(3-methyl-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259489
3-[[2-fluoro-6-[2-(3-fluoro-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259077
3-[[6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-2-methyl-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259383
3-[[2-chloro-6-[2-(5-fluoro-6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58259430
5-chloro-3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58442210
5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58259215
3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 58259041
N-[3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
CID 58259315
3-[[2-fluoro-6-[2-[2-(oxan-4-yl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 153130790
3-[[6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58258906
3-[[2-chloro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine
CID 58442155
3-[[2-chloro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58259117

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine (CID 58259168) is 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is COc1cc(F)cc(CCc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)c1.
What is the InChIKey of 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SCJORANVWKNDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O/c1-14-7-21-17(13-27-23(21)26-12-14)10-16-4-6-19(28-22(16)25)5-3-15-8-18(24)11-20(9-15)29-2/h4,6-9,11-13H,3,5,10H2,1-2H3,(H,26,27).
What are the key properties of 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine?
3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 393.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-3-pyridinyl]methyl]-5-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).