3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one

C22H19F2N5O2 — CID 171761502

IUPAC3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4cncn4c3)c1O2)C(F)F
InChIInChI=1S/C22H19F2N5O2/c1-22(2,20(23)24)21(30)29-11-15-5-17(29)16-8-25-7-14(19(16)31-15)4-3-13-6-27-18-9-26-12-28(18)10-13/h6-10,12,15,17,20H,5,11H2,1-2H3/t15-,17-/m0/s1
InChIKeyUYJGTODFVPOORJ-RDJZCZTQSA-N
MW423.42 g/mol
LogP2.85
Rot. Bonds2

About 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one

3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one (PubChem CID 171761502) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
PubChem CID171761502
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4cncn4c3)c1O2)C(F)F
InChIInChI=1S/C22H19F2N5O2/c1-22(2,20(23)24)21(30)29-11-15-5-17(29)16-8-25-7-14(19(16)31-15)4-3-13-6-27-18-9-26-12-28(18)10-13/h6-10,12,15,17,20H,5,11H2,1-2H3/t15-,17-/m0/s1
InChIKeyUYJGTODFVPOORJ-RDJZCZTQSA-N
XLogP2.85
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one (CID 171761502) is 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4cncn4c3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
The InChIKey is UYJGTODFVPOORJ-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-22(2,20(23)24)21(30)29-11-15-5-17(29)16-8-25-7-14(19(16)31-15)4-3-13-6-27-18-9-26-12-28(18)10-13/h6-10,12,15,17,20H,5,11H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one?
3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one has a molecular weight of 423.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(1S,9S)-6-(2-imidazo[1,5-a]pyrimidin-3-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 171761502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).