3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

C22H28FN3O2 — CID 118082146

IUPAC3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(C)(C3)C2)c1c[nH]c2ncc(CO)c(F)c12
InChIInChI=1S/C22H28FN3O2/c1-12(17-10-25-21-19(17)20(23)14(11-27)9-24-21)3-18(28)26-15-4-13-5-16(26)8-22(2,6-13)7-15/h9-10,12-13,15-16,27H,3-8,11H2,1-2H3,(H,24,25)
InChIKeyPREVAPVMNLPPRC-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.87
Rot. Bonds4

About 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one

3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 118082146) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID118082146
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C2CC3CC1CC(C)(C3)C2)c1c[nH]c2ncc(CO)c(F)c12
InChIInChI=1S/C22H28FN3O2/c1-12(17-10-25-21-19(17)20(23)14(11-27)9-24-21)3-18(28)26-15-4-13-5-16(26)8-22(2,6-13)7-15/h9-10,12-13,15-16,27H,3-8,11H2,1-2H3,(H,24,25)
InChIKeyPREVAPVMNLPPRC-UHFFFAOYSA-N
XLogP3.87
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The IUPAC name of 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 118082146) is 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one.
What is the SMILES notation for 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The canonical SMILES for 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC(CC(=O)N1C2CC3CC1CC(C)(C3)C2)c1c[nH]c2ncc(CO)c(F)c12.
What is the InChIKey of 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is PREVAPVMNLPPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-12(17-10-25-21-19(17)20(23)14(11-27)9-24-21)3-18(28)26-15-4-13-5-16(26)8-22(2,6-13)7-15/h9-10,12-13,15-16,27H,3-8,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 385.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 118082146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).