5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)

C26H30F7N7O5 — CID 139536534

IUPAC5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28FN7O.2C2HF3O2/c1-21(2)9-14(10-22(3,4)29-21)30(5)20-24-12-17(26-28-20)15-7-6-13(8-18(15)31)16-11-25-27-19(16)23;2*3-2(4,5)1(6)7/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27);2*(H,6,7)
InChIKeyOACYBEAMOXUWHE-UHFFFAOYSA-N
MW653.56 g/mol
LogP4.79
Rot. Bonds4

About 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)

5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 139536534) has the molecular formula C26H30F7N7O5 and a molecular weight of 653.56 g/mol. Its IUPAC name is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID139536534
Molecular FormulaC26H30F7N7O5
Molecular Weight653.56 g/mol
Exact Mass653.22
IUPAC Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28FN7O.2C2HF3O2/c1-21(2)9-14(10-22(3,4)29-21)30(5)20-24-12-17(26-28-20)15-7-6-13(8-18(15)31)16-11-25-27-19(16)23;2*3-2(4,5)1(6)7/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27);2*(H,6,7)
InChIKeyOACYBEAMOXUWHE-UHFFFAOYSA-N
XLogP4.79
TPSA177.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.56
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid) (CID 139536534) is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid) is CN(c1ncc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OACYBEAMOXUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O.2C2HF3O2/c1-21(2)9-14(10-22(3,4)29-21)30(5)20-24-12-17(26-28-20)15-7-6-13(8-18(15)31)16-11-25-27-19(16)23;2*3-2(4,5)1(6)7/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27);2*(H,6,7).
What are the key properties of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid)?
5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 653.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 139536534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).