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

C24H35F2N7O3 — CID 163278304

IUPAC1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine
SMILESCCN[C@H](C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(N)CCC(C)(F)F)n2)c1
InChIInChI=1S/C24H35F2N7O3/c1-5-28-16(2)17-12-19(22(34-4)29-13-17)20-14-33-21(30-15-31-33)23(32-20)36-11-10-35-9-7-18(27)6-8-24(3,25)26/h12-16,18,28H,5-11,27H2,1-4H3/t16-,18?/m1/s1
InChIKeyGTAYURFVORVNOL-PYUWXLGESA-N
MW507.59 g/mol
LogP3.41
Rot. Bonds15

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

1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine (PubChem CID 163278304) has the molecular formula C24H35F2N7O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine.

Molecular Properties

Compound Name1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine
PubChem CID163278304
Molecular FormulaC24H35F2N7O3
Molecular Weight507.59 g/mol
Exact Mass507.28
IUPAC Name1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine
SMILESCCN[C@H](C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(N)CCC(C)(F)F)n2)c1
InChIInChI=1S/C24H35F2N7O3/c1-5-28-16(2)17-12-19(22(34-4)29-13-17)20-14-33-21(30-15-31-33)23(32-20)36-11-10-35-9-7-18(27)6-8-24(3,25)26/h12-16,18,28H,5-11,27H2,1-4H3/t16-,18?/m1/s1
InChIKeyGTAYURFVORVNOL-PYUWXLGESA-N
XLogP3.41
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine?
The IUPAC name of 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine (CID 163278304) is 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine.
What is the SMILES notation for 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine?
The canonical SMILES for 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine is CCN[C@H](C)c1cnc(OC)c(-c2cn3ncnc3c(OCCOCCC(N)CCC(C)(F)F)n2)c1.
What is the InChIKey of 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine?
The InChIKey is GTAYURFVORVNOL-PYUWXLGESA-N. The full InChI is InChI=1S/C24H35F2N7O3/c1-5-28-16(2)17-12-19(22(34-4)29-13-17)20-14-33-21(30-15-31-33)23(32-20)36-11-10-35-9-7-18(27)6-8-24(3,25)26/h12-16,18,28H,5-11,27H2,1-4H3/t16-,18?/m1/s1.
What are the key properties of 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine?
1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine has a molecular weight of 507.59 g/mol, XLogP of 3.41, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[5-[(1R)-1-(ethylamino)ethyl]-2-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6-difluoroheptan-3-amine is sourced from PubChem (CID 163278304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).