2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid

C22H25F4N7O3S — CID 139536962

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3O)nn2)[C@H](F)C(C)(C)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN7OS.C2HF3O2/c1-19(2)8-13(16(21)20(3,4)28-19)25-18-22-9-14(26-27-18)12-6-5-11(7-15(12)29)17-23-10-24-30-17;3-2(4,5)1(6)7/h5-7,9-10,13,16,28-29H,8H2,1-4H3,(H,22,25,27);(H,6,7)/t13-,16-;/m0./s1
InChIKeyXBSSXUQVQUBXKT-LINSIKMZSA-N
MW543.55 g/mol
LogP4.07
Rot. Bonds4

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

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139536962) has the molecular formula C22H25F4N7O3S and a molecular weight of 543.55 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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139536962
Molecular FormulaC22H25F4N7O3S
Molecular Weight543.55 g/mol
Exact Mass543.17
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3O)nn2)[C@H](F)C(C)(C)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24FN7OS.C2HF3O2/c1-19(2)8-13(16(21)20(3,4)28-19)25-18-22-9-14(26-27-18)12-6-5-11(7-15(12)29)17-23-10-24-30-17;3-2(4,5)1(6)7/h5-7,9-10,13,16,28-29H,8H2,1-4H3,(H,22,25,27);(H,6,7)/t13-,16-;/m0./s1
InChIKeyXBSSXUQVQUBXKT-LINSIKMZSA-N
XLogP4.07
TPSA146.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid with MolForge

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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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid (CID 139536962) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid.
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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4ncns4)cc3O)nn2)[C@H](F)C(C)(C)N1.O=C(O)C(F)(F)F.
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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is XBSSXUQVQUBXKT-LINSIKMZSA-N. The full InChI is InChI=1S/C20H24FN7OS.C2HF3O2/c1-19(2)8-13(16(21)20(3,4)28-19)25-18-22-9-14(26-27-18)12-6-5-11(7-15(12)29)17-23-10-24-30-17;3-2(4,5)1(6)7/h5-7,9-10,13,16,28-29H,8H2,1-4H3,(H,22,25,27);(H,6,7)/t13-,16-;/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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 543.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 4 hydrogen bond donors, and 10 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-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139536962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).