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;dihydrochloride

C20H27Cl2FN8O — CID 139536856

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;dihydrochloride
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]n4)cc3O)nn2)[C@H](F)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C20H25FN8O.2ClH/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);2*1H/t13-,17-;;/m0../s1
InChIKeyLVCRMQDBYPAAJE-ZMQOMOPGSA-N
MW485.40 g/mol
LogP3.54
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;dihydrochloride

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;dihydrochloride (PubChem CID 139536856) has the molecular formula C20H27Cl2FN8O and a molecular weight of 485.40 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;dihydrochloride.

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;dihydrochloride
PubChem CID139536856
Molecular FormulaC20H27Cl2FN8O
Molecular Weight485.40 g/mol
Exact Mass484.17
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;dihydrochloride
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]n4)cc3O)nn2)[C@H](F)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C20H25FN8O.2ClH/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);2*1H/t13-,17-;;/m0../s1
InChIKeyLVCRMQDBYPAAJE-ZMQOMOPGSA-N
XLogP3.54
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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;dihydrochloride?
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;dihydrochloride (CID 139536856) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]n4)cc3O)nn2)[C@H](F)C(C)(C)N1.Cl.Cl.
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;dihydrochloride?
The InChIKey is LVCRMQDBYPAAJE-ZMQOMOPGSA-N. The full InChI is InChI=1S/C20H25FN8O.2ClH/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);2*1H/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;dihydrochloride?
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;dihydrochloride has a molecular weight of 485.40 g/mol, XLogP of 3.54, 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;dihydrochloride is sourced from PubChem (CID 139536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).