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

C22H28FN7O — CID 139536463

IUPAC2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1F
InChIInChI=1S/C22H28FN7O/c1-21(2)9-17(19(23)22(3,4)29-21)30(5)20-24-12-16(27-28-20)15-7-6-13(8-18(15)31)14-10-25-26-11-14/h6-8,10-12,17,19,29,31H,9H2,1-5H3,(H,25,26)
InChIKeyCYSMUBWYEMNLRW-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.33
Rot. Bonds4

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

2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536463) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536463
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1F
InChIInChI=1S/C22H28FN7O/c1-21(2)9-17(19(23)22(3,4)29-21)30(5)20-24-12-16(27-28-20)15-7-6-13(8-18(15)31)14-10-25-26-11-14/h6-8,10-12,17,19,29,31H,9H2,1-5H3,(H,25,26)
InChIKeyCYSMUBWYEMNLRW-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536463) is 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1F.
What is the InChIKey of 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is CYSMUBWYEMNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-21(2)9-17(19(23)22(3,4)29-21)30(5)20-24-12-16(27-28-20)15-7-6-13(8-18(15)31)14-10-25-26-11-14/h6-8,10-12,17,19,29,31H,9H2,1-5H3,(H,25,26).
What are the key properties of 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 425.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).