2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C18H18F2N6O — CID 166971589

IUPAC2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@H](F)C[C@H]1F
InChIInChI=1S/C18H18F2N6O/c1-25(16-7-11(19)6-14(16)20)18-22-9-15(23-24-18)13-3-2-12(8-17(13)27)26-5-4-21-10-26/h2-5,8-11,14,16,27H,6-7H2,1H3/t11-,14+,16+/m0/s1
InChIKeyKEMVMBUSXQROEG-SGIREYDYSA-N
MW372.38 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 166971589) has the molecular formula C18H18F2N6O and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
PubChem CID166971589
Molecular FormulaC18H18F2N6O
Molecular Weight372.38 g/mol
Exact Mass372.15
IUPAC Name2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@H](F)C[C@H]1F
InChIInChI=1S/C18H18F2N6O/c1-25(16-7-11(19)6-14(16)20)18-22-9-15(23-24-18)13-3-2-12(8-17(13)27)26-5-4-21-10-26/h2-5,8-11,14,16,27H,6-7H2,1H3/t11-,14+,16+/m0/s1
InChIKeyKEMVMBUSXQROEG-SGIREYDYSA-N
XLogP2.70
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[(1S,2R,3R,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163483093
(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol
CID 166971781
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
5-imidazol-1-yl-2-[3-[methyl(piperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 162777580
5-imidazol-1-yl-2-[3-[methyl-[(3S)-pyrrolidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 162777616
2-[3-[[(1S,2R,3R,5S,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777732
5-imidazol-1-yl-2-(3-nitroso-1,2,4-triazin-6-yl)phenol
CID 166973853
2-[3-[[(1S,2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 163959083
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
2-[3-(1-cyclopentylethenyl)-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 166971761
2-[6-[[(2S,3S)-2-fluoro-7-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 166586496
2-[6-[[(1S,4S,5S,6S)-6-fluoro-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 167369310

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 166971589) is 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is CN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1C[C@@H](F)C[C@H]1F.
What is the InChIKey of 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The InChIKey is KEMVMBUSXQROEG-SGIREYDYSA-N. The full InChI is InChI=1S/C18H18F2N6O/c1-25(16-7-11(19)6-14(16)20)18-22-9-15(23-24-18)13-3-2-12(8-17(13)27)26-5-4-21-10-26/h2-5,8-11,14,16,27H,6-7H2,1H3/t11-,14+,16+/m0/s1.
What are the key properties of 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 372.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R,2R,4R)-2,4-difluorocyclopentyl]-methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 166971589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).