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

C22H21FN4O3S — CID 58259041

IUPAC3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2ccc(Cc3c[nH]c4ncc(S(C)(=O)=O)cc34)c(F)n2)cn1
InChIInChI=1S/C22H21FN4O3S/c1-30-20-8-4-14(11-24-20)3-6-17-7-5-15(21(23)27-17)9-16-12-25-22-19(16)10-18(13-26-22)31(2,28)29/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,25,26)
InChIKeyJGALOZJEZXAVGT-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.28
Rot. Bonds7

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

3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259041) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID58259041
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(CCc2ccc(Cc3c[nH]c4ncc(S(C)(=O)=O)cc34)c(F)n2)cn1
InChIInChI=1S/C22H21FN4O3S/c1-30-20-8-4-14(11-24-20)3-6-17-7-5-15(21(23)27-17)9-16-12-25-22-19(16)10-18(13-26-22)31(2,28)29/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,25,26)
InChIKeyJGALOZJEZXAVGT-UHFFFAOYSA-N
XLogP3.28
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 58259041) is 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine is COc1ccc(CCc2ccc(Cc3c[nH]c4ncc(S(C)(=O)=O)cc34)c(F)n2)cn1.
What is the InChIKey of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is JGALOZJEZXAVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-30-20-8-4-14(11-24-20)3-6-17-7-5-15(21(23)27-17)9-16-12-25-22-19(16)10-18(13-26-22)31(2,28)29/h4-5,7-8,10-13H,3,6,9H2,1-2H3,(H,25,26).
What are the key properties of 3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[[2-fluoro-6-[2-(6-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 440.50 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).