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

C22H19F2N5O2 — CID 171761544

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4ccnn4c3)c1O2)C(F)F
InChIInChI=1S/C22H19F2N5O2/c1-22(2,20(23)24)21(30)28-12-15-7-17(28)16-10-25-9-14(19(16)31-15)4-3-13-8-26-18-5-6-27-29(18)11-13/h5-6,8-11,15,17,20H,7,12H2,1-2H3/t15-,17-/m0/s1
InChIKeyRNXPIMWWBBNJLP-RDJZCZTQSA-N
MW423.42 g/mol
LogP2.85
Rot. Bonds2

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

3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 171761544) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID171761544
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4ccnn4c3)c1O2)C(F)F
InChIInChI=1S/C22H19F2N5O2/c1-22(2,20(23)24)21(30)28-12-15-7-17(28)16-10-25-9-14(19(16)31-15)4-3-13-8-26-18-5-6-27-29(18)11-13/h5-6,8-11,15,17,20H,7,12H2,1-2H3/t15-,17-/m0/s1
InChIKeyRNXPIMWWBBNJLP-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-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one with MolForge

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Related Compounds

US11203600, Example 252
CID 142475949
US11203600, Example 255
CID 142475961
US11203600, Example 251
CID 142476069
US11203600, Example 221
CID 146443127
US11203600, Example 253
CID 146494682
US11203600, Example 256
CID 153465356
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
CID 146443036
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(8-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]methanone
CID 146443041
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-([1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]methanone
CID 146443052
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[1-(3-fluoropyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanone
CID 146443059
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-[4-fluoro-1-(8-fluoro-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)piperidin-4-yl]methanone
CID 146443082
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-(4-fluoro-1-pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-4-yl)methanone
CID 146443116

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 171761544) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one.
What is the SMILES notation for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The canonical SMILES for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc4ccnn4c3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is RNXPIMWWBBNJLP-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-22(2,20(23)24)21(30)28-12-15-7-17(28)16-10-25-9-14(19(16)31-15)4-3-13-8-26-18-5-6-27-29(18)11-13/h5-6,8-11,15,17,20H,7,12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-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-2,2-dimethyl-1-[(1S,9S)-6-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one is sourced from PubChem (CID 171761544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).