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

C23H30FN3O2 — CID 118082147

IUPAC3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC12CC3CC(C1)N(C(=O)CC(C)(C)c1c[nH]c4ncc(CO)c(F)c14)C(C3)C2
InChIInChI=1S/C23H30FN3O2/c1-22(2,17-11-26-21-19(17)20(24)14(12-28)10-25-21)9-18(29)27-15-4-13-5-16(27)8-23(3,6-13)7-15/h10-11,13,15-16,28H,4-9,12H2,1-3H3,(H,25,26)
InChIKeyQCLVCVNSESIMPH-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.04
Rot. Bonds4

About 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-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]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (PubChem CID 118082147) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-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]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
PubChem CID118082147
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
SMILESCC12CC3CC(C1)N(C(=O)CC(C)(C)c1c[nH]c4ncc(CO)c(F)c14)C(C3)C2
InChIInChI=1S/C23H30FN3O2/c1-22(2,17-11-26-21-19(17)20(24)14(12-28)10-25-21)9-18(29)27-15-4-13-5-16(27)8-23(3,6-13)7-15/h10-11,13,15-16,28H,4-9,12H2,1-3H3,(H,25,26)
InChIKeyQCLVCVNSESIMPH-UHFFFAOYSA-N
XLogP4.04
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-3-methyl-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]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one (CID 118082147) is 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-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]-3-methyl-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]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is CC12CC3CC(C1)N(C(=O)CC(C)(C)c1c[nH]c4ncc(CO)c(F)c14)C(C3)C2.
What is the InChIKey of 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one?
The InChIKey is QCLVCVNSESIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-22(2,17-11-26-21-19(17)20(24)14(12-28)10-25-21)9-18(29)27-15-4-13-5-16(27)8-23(3,6-13)7-15/h10-11,13,15-16,28H,4-9,12H2,1-3H3,(H,25,26).
What are the key properties of 3-[4-fluoro-5-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-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]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one has a molecular weight of 399.51 g/mol, XLogP of 4.04, 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]-3-methyl-1-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one is sourced from PubChem (CID 118082147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).