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

C24H26F2N6OS — CID 166579881

IUPAC2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
SMILESCSc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@H]5CCC[C@H](N5)[C@H]4F)nn3)c(O)c2)c(F)cn1
InChIInChI=1S/C24H26F2N6OS/c1-32(19-9-14-4-3-5-18(29-14)23(19)26)21-12-28-24(31-30-21)15-7-6-13(8-20(15)33)16-10-22(34-2)27-11-17(16)25/h6-8,10-12,14,18-19,23,29,33H,3-5,9H2,1-2H3/t14-,18+,19+,23-/m1/s1
InChIKeyRONAHQOAYLABNF-GGNOIXCSSA-N
MW484.58 g/mol
LogP4.22
Rot. Bonds5

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

2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (PubChem CID 166579881) has the molecular formula C24H26F2N6OS and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
PubChem CID166579881
Molecular FormulaC24H26F2N6OS
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
SMILESCSc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@H]5CCC[C@H](N5)[C@H]4F)nn3)c(O)c2)c(F)cn1
InChIInChI=1S/C24H26F2N6OS/c1-32(19-9-14-4-3-5-18(29-14)23(19)26)21-12-28-24(31-30-21)15-7-6-13(8-20(15)33)16-10-22(34-2)27-11-17(16)25/h6-8,10-12,14,18-19,23,29,33H,3-5,9H2,1-2H3/t14-,18+,19+,23-/m1/s1
InChIKeyRONAHQOAYLABNF-GGNOIXCSSA-N
XLogP4.22
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (CID 166579881) is 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is CSc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@H]5CCC[C@H](N5)[C@H]4F)nn3)c(O)c2)c(F)cn1.
What is the InChIKey of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
The InChIKey is RONAHQOAYLABNF-GGNOIXCSSA-N. The full InChI is InChI=1S/C24H26F2N6OS/c1-32(19-9-14-4-3-5-18(29-14)23(19)26)21-12-28-24(31-30-21)15-7-6-13(8-20(15)33)16-10-22(34-2)27-11-17(16)25/h6-8,10-12,14,18-19,23,29,33H,3-5,9H2,1-2H3/t14-,18+,19+,23-/m1/s1.
What are the key properties of 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol?
2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol has a molecular weight of 484.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is sourced from PubChem (CID 166579881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).