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

C24H25FN4O3 — CID 167305183

IUPAC2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCC[C@@]1(C)C=CC[C@@H](Oc2cnc(-c3ccc(-c4ccnc(OC)c4)cc3O)nn2)[C@H]1F
InChIInChI=1S/C24H25FN4O3/c1-4-24(2)10-5-6-19(22(24)25)32-21-14-27-23(29-28-21)17-8-7-15(12-18(17)30)16-9-11-26-20(13-16)31-3/h5,7-14,19,22,30H,4,6H2,1-3H3/t19-,22-,24+/m1/s1
InChIKeyMCORGUYKAXTRCX-CKUXNOBLSA-N
MW436.49 g/mol
LogP4.78
Rot. Bonds6

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

2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 167305183) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID167305183
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCC[C@@]1(C)C=CC[C@@H](Oc2cnc(-c3ccc(-c4ccnc(OC)c4)cc3O)nn2)[C@H]1F
InChIInChI=1S/C24H25FN4O3/c1-4-24(2)10-5-6-19(22(24)25)32-21-14-27-23(29-28-21)17-8-7-15(12-18(17)30)16-9-11-26-20(13-16)31-3/h5,7-14,19,22,30H,4,6H2,1-3H3/t19-,22-,24+/m1/s1
InChIKeyMCORGUYKAXTRCX-CKUXNOBLSA-N
XLogP4.78
TPSA90.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

6-[4-[[2-[6-[4-Fluoro-2-(2-fluoro-3-hydroxycyclohexen-1-yl)phenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 176897741
5-[3-[4-(5-Fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11510174
5-[3-[4-(4-Fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11560964
5-[3-[4-(3-Fluoro-2-methylphenoxy)piperidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 11704602
5-Phenylmethoxy-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118852
4-Fluoro-2-[5-[4-(methoxymethyl)-1-(6-methoxy-3-pyridinyl)triazet-2-yl]-2-pyridinyl]phenol
CID 143075161
2-Fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047387
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162390613
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162390621
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162390637
tert-butyl (1R,2R,3S,5S)-2-fluoro-3-[[3-[2-hydroxy-4-(1-methylpyrazol-4-yl)phenyl]-1,2,4-triazin-6-yl]oxy]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 162390638
2-[3-[1-[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 162777725

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 167305183) is 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is CC[C@@]1(C)C=CC[C@@H](Oc2cnc(-c3ccc(-c4ccnc(OC)c4)cc3O)nn2)[C@H]1F.
What is the InChIKey of 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is MCORGUYKAXTRCX-CKUXNOBLSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-4-24(2)10-5-6-19(22(24)25)32-21-14-27-23(29-28-21)17-8-7-15(12-18(17)30)16-9-11-26-20(13-16)31-3/h5,7-14,19,22,30H,4,6H2,1-3H3/t19-,22-,24+/m1/s1.
What are the key properties of 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 436.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R,5S,6S)-5-ethyl-6-fluoro-5-methylcyclohex-3-en-1-yl]oxy-1,2,4-triazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 167305183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).