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

C24H30F3N7O3 — CID 139536395

IUPAC2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN(c1ncc(-c2ccc(-c3ccn[nH]3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N7O.C2HF3O2/c1-21(2)11-15(12-22(3,4)28-21)29(5)20-23-13-18(26-27-20)16-7-6-14(10-19(16)30)17-8-9-24-25-17;3-2(4,5)1(6)7/h6-10,13,15,28,30H,11-12H2,1-5H3,(H,24,25);(H,6,7)
InChIKeyDTPZLDDCPKQZNG-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.01
Rot. Bonds4

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

2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536395) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536395
Molecular FormulaC24H30F3N7O3
Molecular Weight521.54 g/mol
Exact Mass521.24
IUPAC Name2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN(c1ncc(-c2ccc(-c3ccn[nH]3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N7O.C2HF3O2/c1-21(2)11-15(12-22(3,4)28-21)29(5)20-23-13-18(26-27-20)16-7-6-14(10-19(16)30)17-8-9-24-25-17;3-2(4,5)1(6)7/h6-10,13,15,28,30H,11-12H2,1-5H3,(H,24,25);(H,6,7)
InChIKeyDTPZLDDCPKQZNG-UHFFFAOYSA-N
XLogP4.01
TPSA140.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536395) is 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid is CN(c1ncc(-c2ccc(-c3ccn[nH]3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is DTPZLDDCPKQZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O.C2HF3O2/c1-21(2)11-15(12-22(3,4)28-21)29(5)20-23-13-18(26-27-20)16-7-6-14(10-19(16)30)17-8-9-24-25-17;3-2(4,5)1(6)7/h6-10,13,15,28,30H,11-12H2,1-5H3,(H,24,25);(H,6,7).
What are the key properties of 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 521.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).