(6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate

C9H4ClF3N2O3S — CID 58387621

IUPAC(6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc2cnc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C9H4ClF3N2O3S/c10-8-3-5-6(4-15-8)14-2-1-7(5)18-19(16,17)9(11,12)13/h1-4H
InChIKeyKLNIWHBTRHRYBM-UHFFFAOYSA-N
MW312.66 g/mol
LogP2.51
Rot. Bonds2

About (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate

(6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate (PubChem CID 58387621) has the molecular formula C9H4ClF3N2O3S and a molecular weight of 312.66 g/mol. Its IUPAC name is (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
PubChem CID58387621
Molecular FormulaC9H4ClF3N2O3S
Molecular Weight312.66 g/mol
Exact Mass311.96
IUPAC Name(6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccnc2cnc(Cl)cc12)C(F)(F)F
InChIInChI=1S/C9H4ClF3N2O3S/c10-8-3-5-6(4-15-8)14-2-1-7(5)18-19(16,17)9(11,12)13/h1-4H
InChIKeyKLNIWHBTRHRYBM-UHFFFAOYSA-N
XLogP2.51
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate (CID 58387621) is (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccnc2cnc(Cl)cc12)C(F)(F)F.
What is the InChIKey of (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
The InChIKey is KLNIWHBTRHRYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O3S/c10-8-3-5-6(4-15-8)14-2-1-7(5)18-19(16,17)9(11,12)13/h1-4H.
What are the key properties of (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate?
(6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate has a molecular weight of 312.66 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,7-naphthyridin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58387621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).