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

C21H18F2N6O2 — CID 171761388

IUPAC3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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#Cc3cnc4ncnn4c3)c1O2)C(F)F
InChIInChI=1S/C21H18F2N6O2/c1-21(2,18(22)23)19(30)28-10-14-5-16(28)15-8-24-7-13(17(15)31-14)4-3-12-6-25-20-26-11-27-29(20)9-12/h6-9,11,14,16,18H,5,10H2,1-2H3/t14-,16-/m0/s1
InChIKeyMZJXRBQJIQPYNC-HOCLYGCPSA-N
MW424.41 g/mol
LogP2.24
Rot. Bonds2

About 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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-([1,2,4]triazolo[1,5-a]pyrimidin-6-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 171761388) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one
PubChem CID171761388
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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#Cc3cnc4ncnn4c3)c1O2)C(F)F
InChIInChI=1S/C21H18F2N6O2/c1-21(2,18(22)23)19(30)28-10-14-5-16(28)15-8-24-7-13(17(15)31-14)4-3-12-6-25-20-26-11-27-29(20)9-12/h6-9,11,14,16,18H,5,10H2,1-2H3/t14-,16-/m0/s1
InChIKeyMZJXRBQJIQPYNC-HOCLYGCPSA-N
XLogP2.24
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-11-yl]propan-1-one (CID 171761388) is 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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-([1,2,4]triazolo[1,5-a]pyrimidin-6-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-([1,2,4]triazolo[1,5-a]pyrimidin-6-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#Cc3cnc4ncnn4c3)c1O2)C(F)F.
What is the InChIKey of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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 MZJXRBQJIQPYNC-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-21(2,18(22)23)19(30)28-10-14-5-16(28)15-8-24-7-13(17(15)31-14)4-3-12-6-25-20-26-11-27-29(20)9-12/h6-9,11,14,16,18H,5,10H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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-([1,2,4]triazolo[1,5-a]pyrimidin-6-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 424.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2,2-dimethyl-1-[(1S,9S)-6-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-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 171761388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).