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

C21H26FN7O — CID 139536431

IUPAC2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC1(C)CC(Nc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C(F)C(C)(C)N1
InChIInChI=1S/C21H26FN7O/c1-20(2)8-15(18(22)21(3,4)29-20)26-17-11-23-19(28-27-17)14-6-5-12(7-16(14)30)13-9-24-25-10-13/h5-7,9-11,15,18,29-30H,8H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyJDFXHPUSEWMMLE-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.30
Rot. Bonds4

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

2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536431) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536431
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC1(C)CC(Nc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C(F)C(C)(C)N1
InChIInChI=1S/C21H26FN7O/c1-20(2)8-15(18(22)21(3,4)29-20)26-17-11-23-19(28-27-17)14-6-5-12(7-16(14)30)13-9-24-25-10-13/h5-7,9-11,15,18,29-30H,8H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyJDFXHPUSEWMMLE-UHFFFAOYSA-N
XLogP3.30
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536431) is 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is CC1(C)CC(Nc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C(F)C(C)(C)N1.
What is the InChIKey of 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is JDFXHPUSEWMMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-20(2)8-15(18(22)21(3,4)29-20)26-17-11-23-19(28-27-17)14-6-5-12(7-16(14)30)13-9-24-25-10-13/h5-7,9-11,15,18,29-30H,8H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 411.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).