2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

C22H23FN6O4 — CID 155047387

IUPAC2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCn1cc(-c2ccc(-c3ncc(OC4CC5CCCC(C4F)N5C(=O)O)nn3)c(O)c2)cn1
InChIInChI=1S/C22H23FN6O4/c1-28-11-13(9-25-28)12-5-6-15(17(30)7-12)21-24-10-19(26-27-21)33-18-8-14-3-2-4-16(20(18)23)29(14)22(31)32/h5-7,9-11,14,16,18,20,30H,2-4,8H2,1H3,(H,31,32)
InChIKeyVJDBTOOBFNOALZ-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.04
Rot. Bonds4

About 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid

2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 155047387) has the molecular formula C22H23FN6O4 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID155047387
Molecular FormulaC22H23FN6O4
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCn1cc(-c2ccc(-c3ncc(OC4CC5CCCC(C4F)N5C(=O)O)nn3)c(O)c2)cn1
InChIInChI=1S/C22H23FN6O4/c1-28-11-13(9-25-28)12-5-6-15(17(30)7-12)21-24-10-19(26-27-21)33-18-8-14-3-2-4-16(20(18)23)29(14)22(31)32/h5-7,9-11,14,16,18,20,30H,2-4,8H2,1H3,(H,31,32)
InChIKeyVJDBTOOBFNOALZ-UHFFFAOYSA-N
XLogP3.04
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 155047387) is 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is Cn1cc(-c2ccc(-c3ncc(OC4CC5CCCC(C4F)N5C(=O)O)nn3)c(O)c2)cn1.
What is the InChIKey of 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is VJDBTOOBFNOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-28-11-13(9-25-28)12-5-6-15(17(30)7-12)21-24-10-19(26-27-21)33-18-8-14-3-2-4-16(20(18)23)29(14)22(31)32/h5-7,9-11,14,16,18,20,30H,2-4,8H2,1H3,(H,31,32).
What are the key properties of 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid?
2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 155047387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).