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

C23H25FN8O — CID 167306185

IUPAC1-[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
SMILESCN(c1cnc(-c2ccc(-n3cc(C#N)nn3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@H](C2)[C@H]1F
InChIInChI=1S/C23H25FN8O/c1-23-7-3-4-14(9-23)21(24)18(10-23)31(2)20-12-26-22(29-28-20)17-6-5-16(8-19(17)33)32-13-15(11-25)27-30-32/h5-6,8,12-14,18,21,33H,3-4,7,9-10H2,1-2H3/t14-,18-,21+,23+/m0/s1
InChIKeyWBDRDHWTYMOFPE-VMRKRFJUSA-N
MW448.51 g/mol
LogP3.44
Rot. Bonds4

About 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

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 (PubChem CID 167306185) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167306185
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name1-[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
SMILESCN(c1cnc(-c2ccc(-n3cc(C#N)nn3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@H](C2)[C@H]1F
InChIInChI=1S/C23H25FN8O/c1-23-7-3-4-14(9-23)21(24)18(10-23)31(2)20-12-26-22(29-28-20)17-6-5-16(8-19(17)33)32-13-15(11-25)27-30-32/h5-6,8,12-14,18,21,33H,3-4,7,9-10H2,1-2H3/t14-,18-,21+,23+/m0/s1
InChIKeyWBDRDHWTYMOFPE-VMRKRFJUSA-N
XLogP3.44
TPSA116.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
1-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
CID 166580791
1-[4-[6-[cyclopropyl-[(1R,2S,5R)-2-fluoro-5-methyl-5-propylcyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]triazole-4-carbonitrile
CID 167301986
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
5-[4-[6-[cyclopropyl-[(1S,3R,4S,5R)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 167302245
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
2-[6-[[(1R,3S,4R,5S)-4-fluoro-1-methyl-3-bicyclo[3.3.1]nonanyl]-[1,2,2,3,3-pentakis(sulfanyl)cyclopropyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
CID 167301884
2-[6-[[(1R,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166580299
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
2-[6-[[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 167306321
2-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166580383
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580624

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-n3cc(C#N)nn3)cc2O)nn1)[C@H]1C[C@]2(C)CCC[C@@H](C2)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is WBDRDHWTYMOFPE-VMRKRFJUSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-23-7-3-4-14(9-23)21(24)18(10-23)31(2)20-12-26-22(29-28-20)17-6-5-16(8-19(17)33)32-13-15(11-25)27-30-32/h5-6,8,12-14,18,21,33H,3-4,7,9-10H2,1-2H3/t14-,18-,21+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167306185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).