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

C22H23FN8O — CID 167306137

IUPAC1-[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
SMILESCN(c1cnc(-c2ccc(-n3cnc(C#N)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](C2)[C@H]1F
InChIInChI=1S/C22H23FN8O/c1-30(17-8-13-3-2-4-14(7-13)21(17)23)20-11-25-22(28-27-20)16-6-5-15(9-18(16)32)31-12-26-19(10-24)29-31/h5-6,9,11-14,17,21,32H,2-4,7-8H2,1H3/t13-,14+,17+,21-/m1/s1
InChIKeyUMOPYVGXPBRDEM-QJPIZNMWSA-N
MW434.48 g/mol
LogP3.05
Rot. Bonds4

About 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

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 (PubChem CID 167306137) has the molecular formula C22H23FN8O and a molecular weight of 434.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID167306137
Molecular FormulaC22H23FN8O
Molecular Weight434.48 g/mol
Exact Mass434.20
IUPAC Name1-[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
SMILESCN(c1cnc(-c2ccc(-n3cnc(C#N)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](C2)[C@H]1F
InChIInChI=1S/C22H23FN8O/c1-30(17-8-13-3-2-4-14(7-13)21(17)23)20-11-25-22(28-27-20)16-6-5-15(9-18(16)32)31-12-26-19(10-24)29-31/h5-6,9,11-14,17,21,32H,2-4,7-8H2,1H3/t13-,14+,17+,21-/m1/s1
InChIKeyUMOPYVGXPBRDEM-QJPIZNMWSA-N
XLogP3.05
TPSA116.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
CID 167305547
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-[[(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-[[(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
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-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
CID 167302294
2-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 167306216
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
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-thiazole-2-carbonitrile
CID 166580162
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol
CID 167301981
2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 174033644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1cnc(-c2ccc(-n3cnc(C#N)n3)cc2O)nn1)[C@H]1C[C@@H]2CCC[C@@H](C2)[C@H]1F.
What is the InChIKey of 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?
The InChIKey is UMOPYVGXPBRDEM-QJPIZNMWSA-N. The full InChI is InChI=1S/C22H23FN8O/c1-30(17-8-13-3-2-4-14(7-13)21(17)23)20-11-25-22(28-27-20)16-6-5-15(9-18(16)32)31-12-26-19(10-24)29-31/h5-6,9,11-14,17,21,32H,2-4,7-8H2,1H3/t13-,14+,17+,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167306137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).