(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate

C19H14F3N3O3S — CID 59738056

IUPAC(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2)C(F)(F)F
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)29(26,27)28-15-6-7-16-12(9-15)3-1-4-13-11-24-18(25-17(13)16)14-5-2-8-23-10-14/h2,5-11H,1,3-4H2
InChIKeyVCHKWDDDJBQAPI-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.92
Rot. Bonds3

About (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate

(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate (PubChem CID 59738056) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate
PubChem CID59738056
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2)C(F)(F)F
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)29(26,27)28-15-6-7-16-12(9-15)3-1-4-13-11-24-18(25-17(13)16)14-5-2-8-23-10-14/h2,5-11H,1,3-4H2
InChIKeyVCHKWDDDJBQAPI-UHFFFAOYSA-N
XLogP3.92
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate?
The IUPAC name of (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate (CID 59738056) is (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)CCCc1cnc(-c3cccnc3)nc1-2)C(F)(F)F.
What is the InChIKey of (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate?
The InChIKey is VCHKWDDDJBQAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-19(21,22)29(26,27)28-15-6-7-16-12(9-15)3-1-4-13-11-24-18(25-17(13)16)14-5-2-8-23-10-14/h2,5-11H,1,3-4H2.
What are the key properties of (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate?
(4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate has a molecular weight of 421.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-3-yl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-13-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59738056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).