5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile

C21H17F2N5O2 — CID 171761521

IUPAC5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc(C#N)nc3)c1O2)C(F)F
InChIInChI=1S/C21H17F2N5O2/c1-21(2,19(22)23)20(29)28-11-14-5-16(28)15-10-25-9-13(18(15)30-14)4-3-12-7-26-17(6-24)27-8-12/h7-10,14,16,19H,5,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyQKHRPRJCBNWGCN-HOCLYGCPSA-N
MW409.40 g/mol
LogP2.47
Rot. Bonds2

About 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile

5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile (PubChem CID 171761521) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile
PubChem CID171761521
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile
SMILESCC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc(C#N)nc3)c1O2)C(F)F
InChIInChI=1S/C21H17F2N5O2/c1-21(2,19(22)23)20(29)28-11-14-5-16(28)15-10-25-9-13(18(15)30-14)4-3-12-7-26-17(6-24)27-8-12/h7-10,14,16,19H,5,11H2,1-2H3/t14-,16-/m0/s1
InChIKeyQKHRPRJCBNWGCN-HOCLYGCPSA-N
XLogP2.47
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile (CID 171761521) is 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile is CC(C)(C(=O)N1C[C@@H]2C[C@H]1c1cncc(C#Cc3cnc(C#N)nc3)c1O2)C(F)F.
What is the InChIKey of 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile?
The InChIKey is QKHRPRJCBNWGCN-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-21(2,19(22)23)20(29)28-11-14-5-16(28)15-10-25-9-13(18(15)30-14)4-3-12-7-26-17(6-24)27-8-12/h7-10,14,16,19H,5,11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile?
5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile has a molecular weight of 409.40 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,9S)-11-(3,3-difluoro-2,2-dimethylpropanoyl)-8-oxa-4,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-6-yl]ethynyl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171761521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).