3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one

C24H32FN3O3 — CID 129113979

IUPAC3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESCC1CC2CC(C)(O)CC(C1)N2C(=O)CC(C)c1c[nH]c2ncc(OC3CC3)c(F)c12
InChIInChI=1S/C24H32FN3O3/c1-13-6-15-9-24(3,30)10-16(7-13)28(15)20(29)8-14(2)18-11-26-23-21(18)22(25)19(12-27-23)31-17-4-5-17/h11-17,30H,4-10H2,1-3H3,(H,26,27)
InChIKeyJYUXNFNPRYXMMQ-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.28
Rot. Bonds5

About 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one

3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one (PubChem CID 129113979) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one.

Molecular Properties

Compound Name3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
PubChem CID129113979
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
SMILESCC1CC2CC(C)(O)CC(C1)N2C(=O)CC(C)c1c[nH]c2ncc(OC3CC3)c(F)c12
InChIInChI=1S/C24H32FN3O3/c1-13-6-15-9-24(3,30)10-16(7-13)28(15)20(29)8-14(2)18-11-26-23-21(18)22(25)19(12-27-23)31-17-4-5-17/h11-17,30H,4-10H2,1-3H3,(H,26,27)
InChIKeyJYUXNFNPRYXMMQ-UHFFFAOYSA-N
XLogP4.28
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The IUPAC name of 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one (CID 129113979) is 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one.
What is the SMILES notation for 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The canonical SMILES for 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one is CC1CC2CC(C)(O)CC(C1)N2C(=O)CC(C)c1c[nH]c2ncc(OC3CC3)c(F)c12.
What is the InChIKey of 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
The InChIKey is JYUXNFNPRYXMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-13-6-15-9-24(3,30)10-16(7-13)28(15)20(29)8-14(2)18-11-26-23-21(18)22(25)19(12-27-23)31-17-4-5-17/h11-17,30H,4-10H2,1-3H3,(H,26,27).
What are the key properties of 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one?
3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one has a molecular weight of 429.54 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyloxy-4-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one is sourced from PubChem (CID 129113979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).