4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

C23H24FN7OS — CID 166579869

IUPAC4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3csc(C#N)n3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H24FN7OS/c1-23-7-3-4-15(28-23)21(24)17(9-23)31(2)19-11-26-22(30-29-19)14-6-5-13(8-18(14)32)16-12-33-20(10-25)27-16/h5-6,8,11-12,15,17,21,28,32H,3-4,7,9H2,1-2H3/t15-,17-,21+,23-/m1/s1
InChIKeyCNEMPPFJNJWAHX-FAZIRXHDSA-N
MW465.56 g/mol
LogP3.69
Rot. Bonds4

About 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 166579869) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
PubChem CID166579869
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
SMILESCN(c1cnc(-c2ccc(-c3csc(C#N)n3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H24FN7OS/c1-23-7-3-4-15(28-23)21(24)17(9-23)31(2)19-11-26-22(30-29-19)14-6-5-13(8-18(14)32)16-12-33-20(10-25)27-16/h5-6,8,11-12,15,17,21,28,32H,3-4,7,9H2,1-2H3/t15-,17-,21+,23-/m1/s1
InChIKeyCNEMPPFJNJWAHX-FAZIRXHDSA-N
XLogP3.69
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 166579869) is 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is CN(c1cnc(-c2ccc(-c3csc(C#N)n3)cc2O)nn1)[C@@H]1C[C@@]2(C)CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The InChIKey is CNEMPPFJNJWAHX-FAZIRXHDSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-23-7-3-4-15(28-23)21(24)17(9-23)31(2)19-11-26-22(30-29-19)14-6-5-13(8-18(14)32)16-12-33-20(10-25)27-16/h5-6,8,11-12,15,17,21,28,32H,3-4,7,9H2,1-2H3/t15-,17-,21+,23-/m1/s1.
What are the key properties of 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 465.56 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 166579869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).