2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C21H23FN6O2 — CID 162390637

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ncc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H23FN6O2/c1-28-11-13(9-24-28)12-5-6-15(17(29)7-12)21-23-10-19(26-27-21)30-18-8-14-3-2-4-16(25-14)20(18)22/h5-7,9-11,14,16,18,20,25,29H,2-4,8H2,1H3/t14-,16+,18-,20+/m0/s1
InChIKeyAAYCWFFUPBAQIE-RTBCOKGWSA-N
MW410.45 g/mol
LogP2.64
Rot. Bonds4

About 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 162390637) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID162390637
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ncc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H23FN6O2/c1-28-11-13(9-24-28)12-5-6-15(17(29)7-12)21-23-10-19(26-27-21)30-18-8-14-3-2-4-16(25-14)20(18)22/h5-7,9-11,14,16,18,20,25,29H,2-4,8H2,1H3/t14-,16+,18-,20+/m0/s1
InChIKeyAAYCWFFUPBAQIE-RTBCOKGWSA-N
XLogP2.64
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 162390637) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ncc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is AAYCWFFUPBAQIE-RTBCOKGWSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-28-11-13(9-24-28)12-5-6-15(17(29)7-12)21-23-10-19(26-27-21)30-18-8-14-3-2-4-16(25-14)20(18)22/h5-7,9-11,14,16,18,20,25,29H,2-4,8H2,1H3/t14-,16+,18-,20+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 410.45 g/mol, XLogP of 2.64, 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,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162390637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).