4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C17H11F3N4O — CID 58354774

IUPAC4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESFC(F)(F)COc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1
InChIInChI=1S/C17H11F3N4O/c18-17(19,20)9-25-11-4-13-12-5-14(10-2-1-3-21-6-10)22-8-15(12)24-16(13)23-7-11/h1-8H,9H2,(H,23,24)
InChIKeyKDPCOIMBQSYNHN-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.11
Rot. Bonds3

About 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58354774) has the molecular formula C17H11F3N4O and a molecular weight of 344.30 g/mol. Its IUPAC name is 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58354774
Molecular FormulaC17H11F3N4O
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESFC(F)(F)COc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1
InChIInChI=1S/C17H11F3N4O/c18-17(19,20)9-25-11-4-13-12-5-14(10-2-1-3-21-6-10)22-8-15(12)24-16(13)23-7-11/h1-8H,9H2,(H,23,24)
InChIKeyKDPCOIMBQSYNHN-UHFFFAOYSA-N
XLogP4.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58354774) is 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is FC(F)(F)COc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.
What is the InChIKey of 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is KDPCOIMBQSYNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O/c18-17(19,20)9-25-11-4-13-12-5-14(10-2-1-3-21-6-10)22-8-15(12)24-16(13)23-7-11/h1-8H,9H2,(H,23,24).
What are the key properties of 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 344.30 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-12-(2,2,2-trifluoroethoxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58354774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).