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

C21H27FN8O — CID 139537458

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol
SMILESCn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C21H27FN8O/c1-20(2)9-14(18(22)21(3,4)29-20)25-19-23-10-16(26-27-19)13-7-6-12(8-17(13)31)15-11-24-30(5)28-15/h6-8,10-11,14,18,29,31H,9H2,1-5H3,(H,23,25,27)/t14-,18-/m0/s1
InChIKeySXYKIQWEALXZST-KSSFIOAISA-N
MW426.50 g/mol
LogP2.71
Rot. Bonds4

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

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol (PubChem CID 139537458) has the molecular formula C21H27FN8O and a molecular weight of 426.50 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-(2-methyltriazol-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-(2-methyltriazol-4-yl)phenol
PubChem CID139537458
Molecular FormulaC21H27FN8O
Molecular Weight426.50 g/mol
Exact Mass426.23
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol
SMILESCn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C21H27FN8O/c1-20(2)9-14(18(22)21(3,4)29-20)25-19-23-10-16(26-27-19)13-7-6-12(8-17(13)31)15-11-24-30(5)28-15/h6-8,10-11,14,18,29,31H,9H2,1-5H3,(H,23,25,27)/t14-,18-/m0/s1
InChIKeySXYKIQWEALXZST-KSSFIOAISA-N
XLogP2.71
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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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
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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
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
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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
CID 155772509
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-(2-methyltriazol-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-(2-methyltriazol-4-yl)phenol (CID 139537458) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-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-(2-methyltriazol-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-(2-methyltriazol-4-yl)phenol is Cn1ncc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)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-(2-methyltriazol-4-yl)phenol?
The InChIKey is SXYKIQWEALXZST-KSSFIOAISA-N. The full InChI is InChI=1S/C21H27FN8O/c1-20(2)9-14(18(22)21(3,4)29-20)25-19-23-10-16(26-27-19)13-7-6-12(8-17(13)31)15-11-24-30(5)28-15/h6-8,10-11,14,18,29,31H,9H2,1-5H3,(H,23,25,27)/t14-,18-/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-(2-methyltriazol-4-yl)phenol?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2-methyltriazol-4-yl)phenol has a molecular weight of 426.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-methyltriazol-4-yl)phenol is sourced from PubChem (CID 139537458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).