[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate

C20H20F3N7O4 — CID 155487897

IUPAC[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(O[C@@H](C)C[NH3+])c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H19N7O2.C2HF3O2/c1-11(7-19)27-15-5-3-4-14(26-2)18(15)13-6-16(25-24-13)23-17-10-21-12(8-20)9-22-17;3-2(4,5)1(6)7/h3-6,9-11H,7,19H2,1-2H3,(H2,22,23,24,25);(H,6,7)/t11-;/m0./s1
InChIKeyZEJCCKVKWBFFMH-MERQFXBCSA-N
MW479.42 g/mol
LogP0.80
Rot. Bonds7

About [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate

[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate (PubChem CID 155487897) has the molecular formula C20H20F3N7O4 and a molecular weight of 479.42 g/mol. Its IUPAC name is [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate
PubChem CID155487897
Molecular FormulaC20H20F3N7O4
Molecular Weight479.42 g/mol
Exact Mass479.15
IUPAC Name[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate
SMILESCOc1cccc(O[C@@H](C)C[NH3+])c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H19N7O2.C2HF3O2/c1-11(7-19)27-15-5-3-4-14(26-2)18(15)13-6-16(25-24-13)23-17-10-21-12(8-20)9-22-17;3-2(4,5)1(6)7/h3-6,9-11H,7,19H2,1-2H3,(H2,22,23,24,25);(H,6,7)/t11-;/m0./s1
InChIKeyZEJCCKVKWBFFMH-MERQFXBCSA-N
XLogP0.80
TPSA176.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate (CID 155487897) is [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate is COc1cccc(O[C@@H](C)C[NH3+])c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is ZEJCCKVKWBFFMH-MERQFXBCSA-N. The full InChI is InChI=1S/C18H19N7O2.C2HF3O2/c1-11(7-19)27-15-5-3-4-14(26-2)18(15)13-6-16(25-24-13)23-17-10-21-12(8-20)9-22-17;3-2(4,5)1(6)7/h3-6,9-11H,7,19H2,1-2H3,(H2,22,23,24,25);(H,6,7)/t11-;/m0./s1.
What are the key properties of [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate?
[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 479.42 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]-3-methoxyphenoxy]propyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155487897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).