2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C24H28N4O3S — CID 59540571

IUPAC2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@@H]5C(CS(C)(=O)=O)[C@@H]5C4)c3)nc12
InChIInChI=1S/C24H28N4O3S/c1-24(2,3)22(29)16-9-25-23-21(16)27-20(10-26-23)14-6-5-7-15(8-14)28-11-17-18(12-28)19(17)13-32(4,30)31/h5-10,17-19H,11-13H2,1-4H3,(H,25,26)/t17-,18+,19?
InChIKeyKILPGVBHPVPPIC-DFNIBXOVSA-N
MW452.58 g/mol
LogP3.58
Rot. Bonds5

About 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 59540571) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID59540571
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@@H]5C(CS(C)(=O)=O)[C@@H]5C4)c3)nc12
InChIInChI=1S/C24H28N4O3S/c1-24(2,3)22(29)16-9-25-23-21(16)27-20(10-26-23)14-6-5-7-15(8-14)28-11-17-18(12-28)19(17)13-32(4,30)31/h5-10,17-19H,11-13H2,1-4H3,(H,25,26)/t17-,18+,19?
InChIKeyKILPGVBHPVPPIC-DFNIBXOVSA-N
XLogP3.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-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 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 59540571) is 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4C[C@@H]5C(CS(C)(=O)=O)[C@@H]5C4)c3)nc12.
What is the InChIKey of 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is KILPGVBHPVPPIC-DFNIBXOVSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-24(2,3)22(29)16-9-25-23-21(16)27-20(10-26-23)14-6-5-7-15(8-14)28-11-17-18(12-28)19(17)13-32(4,30)31/h5-10,17-19H,11-13H2,1-4H3,(H,25,26)/t17-,18+,19?.
What are the key properties of 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 452.58 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-[3-[(1S,5R)-6-(methylsulfonylmethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 59540571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).