2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

C19H16F2N6O2 — CID 166579907

IUPAC2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESOc1cc(-n2cc(F)cn2)ccc1-c1ncc(O[C@H]2C[C@@H]3C=C[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C19H16F2N6O2/c20-10-7-23-27(9-10)12-2-3-13(15(28)6-12)19-22-8-17(25-26-19)29-16-5-11-1-4-14(24-11)18(16)21/h1-4,6-9,11,14,16,18,24,28H,5H2/t11-,14+,16-,18+/m0/s1
InChIKeyMUUNADATVHYCKW-LSJNVOPQSA-N
MW398.37 g/mol
LogP1.95
Rot. Bonds4

About 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 166579907) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
PubChem CID166579907
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC Name2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESOc1cc(-n2cc(F)cn2)ccc1-c1ncc(O[C@H]2C[C@@H]3C=C[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C19H16F2N6O2/c20-10-7-23-27(9-10)12-2-3-13(15(28)6-12)19-22-8-17(25-26-19)29-16-5-11-1-4-14(24-11)18(16)21/h1-4,6-9,11,14,16,18,24,28H,5H2/t11-,14+,16-,18+/m0/s1
InChIKeyMUUNADATVHYCKW-LSJNVOPQSA-N
XLogP1.95
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 166579907) is 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is Oc1cc(-n2cc(F)cn2)ccc1-c1ncc(O[C@H]2C[C@@H]3C=C[C@@H](N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The InChIKey is MUUNADATVHYCKW-LSJNVOPQSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c20-10-7-23-27(9-10)12-2-3-13(15(28)6-12)19-22-8-17(25-26-19)29-16-5-11-1-4-14(24-11)18(16)21/h1-4,6-9,11,14,16,18,24,28H,5H2/t11-,14+,16-,18+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol?
2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 398.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 166579907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).