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

C25H30FN7OS — CID 166579887

IUPAC2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
SMILESCSc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C25H30FN7OS/c1-24-8-5-9-25(2,32-24)22(26)18(12-24)33(3)20-14-27-23(31-29-20)17-7-6-15(10-19(17)34)16-11-21(35-4)30-28-13-16/h6-7,10-11,13-14,18,22,32,34H,5,8-9,12H2,1-4H3/t18-,22-,24-,25+/m1/s1
InChIKeyZKKFOPIGWXBFPC-KGEBQXBDSA-N
MW495.63 g/mol
LogP4.26
Rot. Bonds5

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

2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol (PubChem CID 166579887) has the molecular formula C25H30FN7OS and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
PubChem CID166579887
Molecular FormulaC25H30FN7OS
Molecular Weight495.63 g/mol
Exact Mass495.22
IUPAC Name2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol
SMILESCSc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C25H30FN7OS/c1-24-8-5-9-25(2,32-24)22(26)18(12-24)33(3)20-14-27-23(31-29-20)17-7-6-15(10-19(17)34)16-11-21(35-4)30-28-13-16/h6-7,10-11,13-14,18,22,32,34H,5,8-9,12H2,1-4H3/t18-,22-,24-,25+/m1/s1
InChIKeyZKKFOPIGWXBFPC-KGEBQXBDSA-N
XLogP4.26
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol (CID 166579887) is 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol is CSc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnn1.
What is the InChIKey of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
The InChIKey is ZKKFOPIGWXBFPC-KGEBQXBDSA-N. The full InChI is InChI=1S/C25H30FN7OS/c1-24-8-5-9-25(2,32-24)22(26)18(12-24)33(3)20-14-27-23(31-29-20)17-7-6-15(10-19(17)34)16-11-21(35-4)30-28-13-16/h6-7,10-11,13-14,18,22,32,34H,5,8-9,12H2,1-4H3/t18-,22-,24-,25+/m1/s1.
What are the key properties of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol?
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol has a molecular weight of 495.63 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methylsulfanylpyridazin-4-yl)phenol is sourced from PubChem (CID 166579887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).