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

C22H23FN8O — CID 167306269

IUPAC1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile
SMILESCN(c1cnc(-c2ccc(-n3cc(F)c(C#N)n3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C22H23FN8O/c1-30(16-7-13-3-2-4-14(8-16)26-13)21-11-25-22(28-27-21)17-6-5-15(9-20(17)32)31-12-18(23)19(10-24)29-31/h5-6,9,11-14,16,26,32H,2-4,7-8H2,1H3/t13-,14+,16?
InChIKeyMLPZCUTXALJGHV-MZBDJJRSSA-N
MW434.48 g/mol
LogP2.55
Rot. Bonds4

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

1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile (PubChem CID 167306269) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile
PubChem CID167306269
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile
SMILESCN(c1cnc(-c2ccc(-n3cc(F)c(C#N)n3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C22H23FN8O/c1-30(16-7-13-3-2-4-14(8-16)26-13)21-11-25-22(28-27-21)17-6-5-15(9-20(17)32)31-12-18(23)19(10-24)29-31/h5-6,9,11-14,16,26,32H,2-4,7-8H2,1H3/t13-,14+,16?
InChIKeyMLPZCUTXALJGHV-MZBDJJRSSA-N
XLogP2.55
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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

Launch Full Analysis

Related Compounds

4-fluoro-1-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]pyrazole-3-carbonitrile
CID 166580651
1-[3-hydroxy-4-[6-[methyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]triazole-4-carbonitrile
CID 167306104
2-[6-[[(1R,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 174033576
1-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,2,4-triazole-3-carbonitrile
CID 167306137
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919
2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166580224
5-imidazol-1-yl-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 155047262
2-[6-[[(2R,3R,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580242
5-fluoro-4-[3-hydroxy-4-[6-[methyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]phenyl]-1-methylpyridin-2-one
CID 167305695
1-[4-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
CID 167306185
2-[6-[[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
CID 137464840
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166580146

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile?
The IUPAC name of 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile (CID 167306269) is 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile.
What is the SMILES notation for 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile?
The canonical SMILES for 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile is CN(c1cnc(-c2ccc(-n3cc(F)c(C#N)n3)cc2O)nn1)C1C[C@H]2CCC[C@@H](C1)N2.
What is the InChIKey of 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile?
The InChIKey is MLPZCUTXALJGHV-MZBDJJRSSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-30(16-7-13-3-2-4-14(8-16)26-13)21-11-25-22(28-27-21)17-6-5-15(9-20(17)32)31-12-18(23)19(10-24)29-31/h5-6,9,11-14,16,26,32H,2-4,7-8H2,1H3/t13-,14+,16?.
What are the key properties of 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile?
1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-4-fluoropyrazole-3-carbonitrile is sourced from PubChem (CID 167306269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).