1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine

C22H30F3N7O2 — CID 163278413

IUPAC1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine
SMILESCCN[C@H](C)c1cc(-c2nc(OCCOCCC(N)CCC(F)F)c3nccn3n2)c(F)cn1
InChIInChI=1S/C22H30F3N7O2/c1-3-27-14(2)18-12-16(17(23)13-29-18)20-30-22(21-28-7-8-32(21)31-20)34-11-10-33-9-6-15(26)4-5-19(24)25/h7-8,12-15,19,27H,3-6,9-11,26H2,1-2H3/t14-,15?/m1/s1
InChIKeyMYJZMWODWVDTML-GICMACPYSA-N
MW481.52 g/mol
LogP3.15
Rot. Bonds14

About 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine

1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine (PubChem CID 163278413) has the molecular formula C22H30F3N7O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine.

Molecular Properties

Compound Name1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine
PubChem CID163278413
Molecular FormulaC22H30F3N7O2
Molecular Weight481.52 g/mol
Exact Mass481.24
IUPAC Name1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine
SMILESCCN[C@H](C)c1cc(-c2nc(OCCOCCC(N)CCC(F)F)c3nccn3n2)c(F)cn1
InChIInChI=1S/C22H30F3N7O2/c1-3-27-14(2)18-12-16(17(23)13-29-18)20-30-22(21-28-7-8-32(21)31-20)34-11-10-33-9-6-15(26)4-5-19(24)25/h7-8,12-15,19,27H,3-6,9-11,26H2,1-2H3/t14-,15?/m1/s1
InChIKeyMYJZMWODWVDTML-GICMACPYSA-N
XLogP3.15
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine?
The IUPAC name of 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine (CID 163278413) is 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine.
What is the SMILES notation for 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine?
The canonical SMILES for 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine is CCN[C@H](C)c1cc(-c2nc(OCCOCCC(N)CCC(F)F)c3nccn3n2)c(F)cn1.
What is the InChIKey of 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine?
The InChIKey is MYJZMWODWVDTML-GICMACPYSA-N. The full InChI is InChI=1S/C22H30F3N7O2/c1-3-27-14(2)18-12-16(17(23)13-29-18)20-30-22(21-28-7-8-32(21)31-20)34-11-10-33-9-6-15(26)4-5-19(24)25/h7-8,12-15,19,27H,3-6,9-11,26H2,1-2H3/t14-,15?/m1/s1.
What are the key properties of 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine?
1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine has a molecular weight of 481.52 g/mol, XLogP of 3.15, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[(1R)-1-(ethylamino)ethyl]-5-fluoro-4-pyridinyl]imidazo[2,1-f][1,2,4]triazin-4-yl]oxyethoxy]-6,6-difluorohexan-3-amine is sourced from PubChem (CID 163278413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).