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

C19H18F3N7O3 — CID 155487880

IUPAC[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate
SMILESC[C@@H](C[NH3+])Oc1ccccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H17N7O.C2HF3O2/c1-11(7-18)25-15-5-3-2-4-13(15)14-6-16(24-23-14)22-17-10-20-12(8-19)9-21-17;3-2(4,5)1(6)7/h2-6,9-11H,7,18H2,1H3,(H2,21,22,23,24);(H,6,7)/t11-;/m0./s1
InChIKeyLPMGNKITNNXTIX-MERQFXBCSA-N
MW449.39 g/mol
LogP0.79
Rot. Bonds6

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

[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate (PubChem CID 155487880) has the molecular formula C19H18F3N7O3 and a molecular weight of 449.39 g/mol. Its IUPAC name is [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate
PubChem CID155487880
Molecular FormulaC19H18F3N7O3
Molecular Weight449.39 g/mol
Exact Mass449.14
IUPAC Name[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate
SMILESC[C@@H](C[NH3+])Oc1ccccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C17H17N7O.C2HF3O2/c1-11(7-18)25-15-5-3-2-4-13(15)14-6-16(24-23-14)22-17-10-20-12(8-19)9-21-17;3-2(4,5)1(6)7/h2-6,9-11H,7,18H2,1H3,(H2,21,22,23,24);(H,6,7)/t11-;/m0./s1
InChIKeyLPMGNKITNNXTIX-MERQFXBCSA-N
XLogP0.79
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate (CID 155487880) is [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]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]phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate is C[C@@H](C[NH3+])Oc1ccccc1-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]phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
The InChIKey is LPMGNKITNNXTIX-MERQFXBCSA-N. The full InChI is InChI=1S/C17H17N7O.C2HF3O2/c1-11(7-18)25-15-5-3-2-4-13(15)14-6-16(24-23-14)22-17-10-20-12(8-19)9-21-17;3-2(4,5)1(6)7/h2-6,9-11H,7,18H2,1H3,(H2,21,22,23,24);(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]phenoxy]propyl]azanium;2,2,2-trifluoroacetate?
[(2S)-2-[2-[3-[(5-cyanopyrazin-2-yl)amino]-1H-pyrazol-5-yl]phenoxy]propyl]azanium;2,2,2-trifluoroacetate has a molecular weight of 449.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]phenoxy]propyl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 155487880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).