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

C22H28FN7O — CID 139536495

IUPAC4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol
SMILESCN(c1ncc(-c2cc(F)c(-c3ccn[nH]3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H28FN7O/c1-21(2)10-13(11-22(3,4)29-21)30(5)20-24-12-18(27-28-20)15-8-16(23)14(9-19(15)31)17-6-7-25-26-17/h6-9,12-13,29,31H,10-11H2,1-5H3,(H,25,26)
InChIKeySZFGCVLYFNBXTQ-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.52
Rot. Bonds4

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

4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol (PubChem CID 139536495) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol.

Molecular Properties

Compound Name4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol
PubChem CID139536495
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol
SMILESCN(c1ncc(-c2cc(F)c(-c3ccn[nH]3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H28FN7O/c1-21(2)10-13(11-22(3,4)29-21)30(5)20-24-12-18(27-28-20)15-8-16(23)14(9-19(15)31)17-6-7-25-26-17/h6-9,12-13,29,31H,10-11H2,1-5H3,(H,25,26)
InChIKeySZFGCVLYFNBXTQ-UHFFFAOYSA-N
XLogP3.52
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol?
The IUPAC name of 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol (CID 139536495) is 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol.
What is the SMILES notation for 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol?
The canonical SMILES for 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol is CN(c1ncc(-c2cc(F)c(-c3ccn[nH]3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol?
The InChIKey is SZFGCVLYFNBXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-21(2)10-13(11-22(3,4)29-21)30(5)20-24-12-18(27-28-20)15-8-16(23)14(9-19(15)31)17-6-7-25-26-17/h6-9,12-13,29,31H,10-11H2,1-5H3,(H,25,26).
What are the key properties of 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol?
4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol has a molecular weight of 425.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-5-yl)phenol is sourced from PubChem (CID 139536495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).