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

C22H28FN7O — CID 139536980

IUPAC5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H28FN7O/c1-21(2)9-14(10-22(3,4)29-21)30(5)18-12-24-20(28-26-18)15-7-6-13(8-17(15)31)16-11-25-27-19(16)23/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27)
InChIKeyRYDOWDXTCLYQEM-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.52
Rot. Bonds4

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

5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol (PubChem CID 139536980) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol.

Molecular Properties

Compound Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
PubChem CID139536980
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
SMILESCN(c1cnc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C22H28FN7O/c1-21(2)9-14(10-22(3,4)29-21)30(5)18-12-24-20(28-26-18)15-7-6-13(8-17(15)31)16-11-25-27-19(16)23/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27)
InChIKeyRYDOWDXTCLYQEM-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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Related Compounds

Crt 0066101
CID 136189563
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
Nvs-SM2
CID 136598218
US11208399, Example 43
CID 155284538
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 156887462
2-[3-(3-Ethylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)phenol
CID 156887659
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

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol?
The IUPAC name of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol (CID 139536980) is 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol.
What is the SMILES notation for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol?
The canonical SMILES for 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol is CN(c1cnc(-c2ccc(-c3cn[nH]c3F)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol?
The InChIKey is RYDOWDXTCLYQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-21(2)9-14(10-22(3,4)29-21)30(5)18-12-24-20(28-26-18)15-7-6-13(8-17(15)31)16-11-25-27-19(16)23/h6-8,11-12,14,29,31H,9-10H2,1-5H3,(H,25,27).
What are the key properties of 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol?
5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-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 5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol is sourced from PubChem (CID 139536980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).