2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol

C21H21F2N5O2 — CID 166971731

IUPAC2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCC[C@]1(C)C=CC[C@H](Oc2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C21H21F2N5O2/c1-3-21(2)8-4-5-18(19(21)23)30-20-24-11-16(26-27-20)15-7-6-14(9-17(15)29)28-12-13(22)10-25-28/h4,6-12,18-19,29H,3,5H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyOQIKYLAAJMMMJX-IRFCIJBXSA-N
MW413.43 g/mol
LogP4.03
Rot. Bonds5

About 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol

2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol (PubChem CID 166971731) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
PubChem CID166971731
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
SMILESCC[C@]1(C)C=CC[C@H](Oc2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C21H21F2N5O2/c1-3-21(2)8-4-5-18(19(21)23)30-20-24-11-16(26-27-20)15-7-6-14(9-17(15)29)28-12-13(22)10-25-28/h4,6-12,18-19,29H,3,5H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyOQIKYLAAJMMMJX-IRFCIJBXSA-N
XLogP4.03
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol 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

2-[5-[1-[(1R,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 154677032
5-(4-fluoropyrazol-1-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536727
2-[3-[[(1R,2S,3S,5R)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777857
2-[6-[[(1R,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 175847623
2-[3-[1-[(1S,3R,4S,5R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 162777784
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 167369612
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
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
5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 139536590
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The IUPAC name of 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol (CID 166971731) is 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol.
What is the SMILES notation for 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The canonical SMILES for 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol is CC[C@]1(C)C=CC[C@H](Oc2ncc(-c3ccc(-n4cc(F)cn4)cc3O)nn2)[C@@H]1F.
What is the InChIKey of 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
The InChIKey is OQIKYLAAJMMMJX-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-3-21(2)8-4-5-18(19(21)23)30-20-24-11-16(26-27-20)15-7-6-14(9-17(15)29)28-12-13(22)10-25-28/h4,6-12,18-19,29H,3,5H2,1-2H3/t18-,19-,21+/m0/s1.
What are the key properties of 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol?
2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol has a molecular weight of 413.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,5R,6R)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-6-yl]-5-(4-fluoropyrazol-1-yl)phenol is sourced from PubChem (CID 166971731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).