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

C20H25FN8O — CID 139536857

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]n4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C20H25FN8O/c1-19(2)8-13(17(21)20(3,4)28-19)24-18-22-9-15(25-27-18)12-6-5-11(7-16(12)30)14-10-23-29-26-14/h5-7,9-10,13,17,28,30H,8H2,1-4H3,(H,22,24,27)(H,23,26,29)/t13-,17-/m0/s1
InChIKeyTWWULYGKVMJXJT-GUYCJALGSA-N
MW412.47 g/mol
LogP2.70
Rot. Bonds4

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

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol (PubChem CID 139536857) has the molecular formula C20H25FN8O and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol
PubChem CID139536857
Molecular FormulaC20H25FN8O
Molecular Weight412.47 g/mol
Exact Mass412.21
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]n4)cc3O)nn2)[C@H](F)C(C)(C)N1
InChIInChI=1S/C20H25FN8O/c1-19(2)8-13(17(21)20(3,4)28-19)24-18-22-9-15(25-27-18)12-6-5-11(7-16(12)30)14-10-23-29-26-14/h5-7,9-10,13,17,28,30H,8H2,1-4H3,(H,22,24,27)(H,23,26,29)/t13-,17-/m0/s1
InChIKeyTWWULYGKVMJXJT-GUYCJALGSA-N
XLogP2.70
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

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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
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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
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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
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US11208399, Example 43
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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
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5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol?
The IUPAC name of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol (CID 139536857) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol?
The canonical SMILES for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]n4)cc3O)nn2)[C@H](F)C(C)(C)N1.
What is the InChIKey of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol?
The InChIKey is TWWULYGKVMJXJT-GUYCJALGSA-N. The full InChI is InChI=1S/C20H25FN8O/c1-19(2)8-13(17(21)20(3,4)28-19)24-18-22-9-15(25-27-18)12-6-5-11(7-16(12)30)14-10-23-29-26-14/h5-7,9-10,13,17,28,30H,8H2,1-4H3,(H,22,24,27)(H,23,26,29)/t13-,17-/m0/s1.
What are the key properties of 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol has a molecular weight of 412.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol is sourced from PubChem (CID 139536857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).