[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)phenyl] 2,2,2-trifluoroacetate

C25H27F4N7O3 — CID 139537170

IUPAC[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)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(OC(=O)C(F)(F)F)c2)ncn1
InChIInChI=1S/C25H27F4N7O3/c1-23(2)10-16(20(26)24(3,4)36-23)33-22-30-11-17(34-35-22)14-7-6-13(15-9-19(38-5)32-12-31-15)8-18(14)39-21(37)25(27,28)29/h6-9,11-12,16,20,36H,10H2,1-5H3,(H,30,33,35)/t16-,20-/m0/s1
InChIKeyMFBOTCGFSADAFU-JXFKEZNVSA-N
MW549.53 g/mol
LogP4.14
Rot. Bonds6

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)phenyl] 2,2,2-trifluoroacetate

[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)phenyl] 2,2,2-trifluoroacetate (PubChem CID 139537170) has the molecular formula C25H27F4N7O3 and a molecular weight of 549.53 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)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[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)phenyl] 2,2,2-trifluoroacetate
PubChem CID139537170
Molecular FormulaC25H27F4N7O3
Molecular Weight549.53 g/mol
Exact Mass549.21
IUPAC Name[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)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(OC(=O)C(F)(F)F)c2)ncn1
InChIInChI=1S/C25H27F4N7O3/c1-23(2)10-16(20(26)24(3,4)36-23)33-22-30-11-17(34-35-22)14-7-6-13(15-9-19(38-5)32-12-31-15)8-18(14)39-21(37)25(27,28)29/h6-9,11-12,16,20,36H,10H2,1-5H3,(H,30,33,35)/t16-,20-/m0/s1
InChIKeyMFBOTCGFSADAFU-JXFKEZNVSA-N
XLogP4.14
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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)phenyl] 2,2,2-trifluoroacetate?
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)phenyl] 2,2,2-trifluoroacetate (CID 139537170) 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)phenyl] 2,2,2-trifluoroacetate.
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)phenyl] 2,2,2-trifluoroacetate?
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)phenyl] 2,2,2-trifluoroacetate is COc1cc(-c2ccc(-c3cnc(N[C@H]4CC(C)(C)NC(C)(C)[C@H]4F)nn3)c(OC(=O)C(F)(F)F)c2)ncn1.
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)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is MFBOTCGFSADAFU-JXFKEZNVSA-N. The full InChI is InChI=1S/C25H27F4N7O3/c1-23(2)10-16(20(26)24(3,4)36-23)33-22-30-11-17(34-35-22)14-7-6-13(15-9-19(38-5)32-12-31-15)8-18(14)39-21(37)25(27,28)29/h6-9,11-12,16,20,36H,10H2,1-5H3,(H,30,33,35)/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)phenyl] 2,2,2-trifluoroacetate?
[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)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 549.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 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)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139537170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).