5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid

C24H29F3N6O4 — CID 139536672

IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid
SMILESCn1ccc(-c2ccc(-c3cnc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O2.C2HF3O2/c1-21(2)11-15(12-22(3,4)27-21)30-20-23-13-18(24-25-20)16-7-6-14(10-19(16)29)17-8-9-28(5)26-17;3-2(4,5)1(6)7/h6-10,13,15,27,29H,11-12H2,1-5H3;(H,6,7)
InChIKeyUHCPNQLAGZAGSA-UHFFFAOYSA-N
MW522.53 g/mol
LogP3.97
Rot. Bonds4

About 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid

5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536672) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid
PubChem CID139536672
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid
SMILESCn1ccc(-c2ccc(-c3cnc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O2.C2HF3O2/c1-21(2)11-15(12-22(3,4)27-21)30-20-23-13-18(24-25-20)16-7-6-14(10-19(16)29)17-8-9-28(5)26-17;3-2(4,5)1(6)7/h6-10,13,15,27,29H,11-12H2,1-5H3;(H,6,7)
InChIKeyUHCPNQLAGZAGSA-UHFFFAOYSA-N
XLogP3.97
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
5-(1-methylimidazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 155772539
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
5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]pyridin-3-ol
CID 155287326
(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
3-[3-hydroxy-4-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenyl]-1H-pyridazin-6-one;hydrochloride
CID 139536490
5-(2-methyl-1,3-oxazol-5-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536618
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-(5-fluoropyrimidin-2-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536558
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol;dihydrochloride
CID 139536856
5-(2-chloropyrimidin-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 139536924
2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenol
CID 139536580

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid (CID 139536672) is 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid is Cn1ccc(-c2ccc(-c3cnc(OC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is UHCPNQLAGZAGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2.C2HF3O2/c1-21(2)11-15(12-22(3,4)27-21)30-20-23-13-18(24-25-20)16-7-6-14(10-19(16)29)17-8-9-28(5)26-17;3-2(4,5)1(6)7/h6-10,13,15,27,29H,11-12H2,1-5H3;(H,6,7).
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid?
5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 522.53 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-3-yl)-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-6-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).