(1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate

C14H15F3N2O3S — CID 135063157

IUPAC(1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccn(C3CCCCC3)c2n1)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3S/c15-14(16,17)23(20,21)22-12-7-6-10-8-9-19(13(10)18-12)11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyUEHOPRFFCXXQMH-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.77
Rot. Bonds3

About (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate

(1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate (PubChem CID 135063157) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
PubChem CID135063157
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name(1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccn(C3CCCCC3)c2n1)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3S/c15-14(16,17)23(20,21)22-12-7-6-10-8-9-19(13(10)18-12)11-4-2-1-3-5-11/h6-9,11H,1-5H2
InChIKeyUEHOPRFFCXXQMH-UHFFFAOYSA-N
XLogP3.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The IUPAC name of (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate (CID 135063157) is (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccn(C3CCCCC3)c2n1)C(F)(F)F.
What is the InChIKey of (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
The InChIKey is UEHOPRFFCXXQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c15-14(16,17)23(20,21)22-12-7-6-10-8-9-19(13(10)18-12)11-4-2-1-3-5-11/h6-9,11H,1-5H2.
What are the key properties of (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate?
(1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate has a molecular weight of 348.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexylpyrrolo[2,3-b]pyridin-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 135063157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).