2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C22H26F2N6O3 — CID 166971480

IUPAC2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCOC[C@H](C[C@@]1(C)NC(C)CC1(F)F)Oc1ncc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C22H26F2N6O3/c1-14-9-22(23,24)21(2,27-14)10-16(12-32-3)33-20-26-11-18(28-29-20)17-5-4-15(8-19(17)31)30-7-6-25-13-30/h4-8,11,13-14,16,27,31H,9-10,12H2,1-3H3/t14?,16-,21+/m0/s1
InChIKeyPTNKJTADCAGPLP-MWMGUDAUSA-N
MW460.49 g/mol
LogP2.99
Rot. Bonds8

About 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 166971480) has the molecular formula C22H26F2N6O3 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
PubChem CID166971480
Molecular FormulaC22H26F2N6O3
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCOC[C@H](C[C@@]1(C)NC(C)CC1(F)F)Oc1ncc(-c2ccc(-n3ccnc3)cc2O)nn1
InChIInChI=1S/C22H26F2N6O3/c1-14-9-22(23,24)21(2,27-14)10-16(12-32-3)33-20-26-11-18(28-29-20)17-5-4-15(8-19(17)31)30-7-6-25-13-30/h4-8,11,13-14,16,27,31H,9-10,12H2,1-3H3/t14?,16-,21+/m0/s1
InChIKeyPTNKJTADCAGPLP-MWMGUDAUSA-N
XLogP2.99
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[3-[[(1S,2S,3R,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777955
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[3-[[(1S,3S,4S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778146
2-[3-[[(1S,3S,4S,5R)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778112
2-[3-[[(1S,2R,3R,5S,6R)-2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777701
(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
CID 166971503
5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol
CID 162777633
2-[6-[[(1S,3S,5R)-7,7-difluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369792
2-[3-[[(1S,2R,3R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777944
2-[3-[1-[(1R,2S,5R)-5-ethyl-4,4-difluoro-2-methoxy-5-methylcyclohexyl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971616
2-[3-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 175705093
5-imidazol-1-yl-2-[3-[methyl(piperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 162777580

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 166971480) is 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is COC[C@H](C[C@@]1(C)NC(C)CC1(F)F)Oc1ncc(-c2ccc(-n3ccnc3)cc2O)nn1.
What is the InChIKey of 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The InChIKey is PTNKJTADCAGPLP-MWMGUDAUSA-N. The full InChI is InChI=1S/C22H26F2N6O3/c1-14-9-22(23,24)21(2,27-14)10-16(12-32-3)33-20-26-11-18(28-29-20)17-5-4-15(8-19(17)31)30-7-6-25-13-30/h4-8,11,13-14,16,27,31H,9-10,12H2,1-3H3/t14?,16-,21+/m0/s1.
What are the key properties of 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 460.49 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-1-[(2R)-3,3-difluoro-2,5-dimethylpyrrolidin-2-yl]-3-methoxypropan-2-yl]oxy-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166971480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).