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

C21H17F5N4O2 — CID 171761469

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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#Cc3cnc(C(F)(F)F)nc3)c1O2)C(F)F
InChIInChI=1S/C21H17F5N4O2/c1-20(2,17(22)23)19(31)30-10-13-5-15(30)14-9-27-8-12(16(14)32-13)4-3-11-6-28-18(29-7-11)21(24,25)26/h6-9,13,15,17H,5,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyAMKDAFYFLYVWBY-ZFWWWQNUSA-N
MW452.38 g/mol
LogP3.62
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (PubChem CID 171761469) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID171761469
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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#Cc3cnc(C(F)(F)F)nc3)c1O2)C(F)F
InChIInChI=1S/C21H17F5N4O2/c1-20(2,17(22)23)19(31)30-10-13-5-15(30)14-9-27-8-12(16(14)32-13)4-3-11-6-28-18(29-7-11)21(24,25)26/h6-9,13,15,17H,5,10H2,1-2H3/t13-,15-/m0/s1
InChIKeyAMKDAFYFLYVWBY-ZFWWWQNUSA-N
XLogP3.62
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-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 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 171761469) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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#Cc3cnc(C(F)(F)F)nc3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one?
The InChIKey is AMKDAFYFLYVWBY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-20(2,17(22)23)19(31)30-10-13-5-15(30)14-9-27-8-12(16(14)32-13)4-3-11-6-28-18(29-7-11)21(24,25)26/h6-9,13,15,17H,5,10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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 452.38 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]-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 171761469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).