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

C25H29F4N7O4 — CID 139537168

IUPAC2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN7O2.C2HF3O2/c1-22(2)10-16(20(24)23(3,4)31-22)28-21-25-11-17(29-30-21)14-7-6-13(8-18(14)32)15-9-19(33-5)27-12-26-15;3-2(4,5)1(6)7/h6-9,11-12,16,20,31-32H,10H2,1-5H3,(H,25,28,30);(H,6,7)/t16-,20-;/m0./s1
InChIKeyGXQFYHORDQMJIK-XXRBRTKDSA-N
MW567.54 g/mol
LogP4.01
Rot. Bonds5

About 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537168) has the molecular formula C25H29F4N7O4 and a molecular weight of 567.54 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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537168
Molecular FormulaC25H29F4N7O4
Molecular Weight567.54 g/mol
Exact Mass567.22
IUPAC Name2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCOc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN7O2.C2HF3O2/c1-22(2)10-16(20(24)23(3,4)31-22)28-21-25-11-17(29-30-21)14-7-6-13(8-18(14)32)15-9-19(33-5)27-12-26-15;3-2(4,5)1(6)7/h6-9,11-12,16,20,31-32H,10H2,1-5H3,(H,25,28,30);(H,6,7)/t16-,20-;/m0./s1
InChIKeyGXQFYHORDQMJIK-XXRBRTKDSA-N
XLogP4.01
TPSA155.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 54.01
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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid (CID 139537168) is 2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid is COc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(O)c2)ncn1.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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is GXQFYHORDQMJIK-XXRBRTKDSA-N. The full InChI is InChI=1S/C23H28FN7O2.C2HF3O2/c1-22(2)10-16(20(24)23(3,4)31-22)28-21-25-11-17(29-30-21)14-7-6-13(8-18(14)32)15-9-19(33-5)27-12-26-15;3-2(4,5)1(6)7/h6-9,11-12,16,20,31-32H,10H2,1-5H3,(H,25,28,30);(H,6,7)/t16-,20-;/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-(6-methoxypyrimidin-4-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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 567.54 g/mol, XLogP of 4.01, 5 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-(6-methoxypyrimidin-4-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).