1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine

C22H30F3N7O2 — CID 163278368

IUPAC1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
SMILESCCN[C@H](C)c1cc(-c2cn3ncnc3c(OCCOCCC(N)CCC(F)(F)F)n2)ccn1
InChIInChI=1S/C22H30F3N7O2/c1-3-27-15(2)18-12-16(5-8-28-18)19-13-32-20(29-14-30-32)21(31-19)34-11-10-33-9-6-17(26)4-7-22(23,24)25/h5,8,12-15,17,27H,3-4,6-7,9-11,26H2,1-2H3/t15-,17?/m1/s1
InChIKeyMMPCFEBZRNKYND-LDCVWXEPSA-N
MW481.52 g/mol
LogP3.31
Rot. Bonds13

About 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine

1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine (PubChem CID 163278368) has the molecular formula C22H30F3N7O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine.

Molecular Properties

Compound Name1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
PubChem CID163278368
Molecular FormulaC22H30F3N7O2
Molecular Weight481.52 g/mol
Exact Mass481.24
IUPAC Name1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
SMILESCCN[C@H](C)c1cc(-c2cn3ncnc3c(OCCOCCC(N)CCC(F)(F)F)n2)ccn1
InChIInChI=1S/C22H30F3N7O2/c1-3-27-15(2)18-12-16(5-8-28-18)19-13-32-20(29-14-30-32)21(31-19)34-11-10-33-9-6-17(26)4-7-22(23,24)25/h5,8,12-15,17,27H,3-4,6-7,9-11,26H2,1-2H3/t15-,17?/m1/s1
InChIKeyMMPCFEBZRNKYND-LDCVWXEPSA-N
XLogP3.31
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
The IUPAC name of 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine (CID 163278368) is 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine.
What is the SMILES notation for 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
The canonical SMILES for 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine is CCN[C@H](C)c1cc(-c2cn3ncnc3c(OCCOCCC(N)CCC(F)(F)F)n2)ccn1.
What is the InChIKey of 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
The InChIKey is MMPCFEBZRNKYND-LDCVWXEPSA-N. The full InChI is InChI=1S/C22H30F3N7O2/c1-3-27-15(2)18-12-16(5-8-28-18)19-13-32-20(29-14-30-32)21(31-19)34-11-10-33-9-6-17(26)4-7-22(23,24)25/h5,8,12-15,17,27H,3-4,6-7,9-11,26H2,1-2H3/t15-,17?/m1/s1.
What are the key properties of 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine has a molecular weight of 481.52 g/mol, XLogP of 3.31, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[2-[(1R)-1-(ethylamino)ethyl]-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine is sourced from PubChem (CID 163278368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).