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

C23H31F4N7O3 — CID 163278243

IUPAC(3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
SMILESCCNC(C)c1ncc(OC)c(-c2cn3ncnc3c(OCCOCC[C@@H](N)CCC(F)(F)F)n2)c1F
InChIInChI=1S/C23H31F4N7O3/c1-4-29-14(2)20-19(24)18(17(35-3)11-30-20)16-12-34-21(31-13-32-34)22(33-16)37-10-9-36-8-6-15(28)5-7-23(25,26)27/h11-15,29H,4-10,28H2,1-3H3/t14?,15-/m0/s1
InChIKeyFXGBXNDOKFRXAM-LOACHALJSA-N
MW529.54 g/mol
LogP3.46
Rot. Bonds14

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

(3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine (PubChem CID 163278243) has the molecular formula C23H31F4N7O3 and a molecular weight of 529.54 g/mol. Its IUPAC name is (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
PubChem CID163278243
Molecular FormulaC23H31F4N7O3
Molecular Weight529.54 g/mol
Exact Mass529.24
IUPAC Name(3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine
SMILESCCNC(C)c1ncc(OC)c(-c2cn3ncnc3c(OCCOCC[C@@H](N)CCC(F)(F)F)n2)c1F
InChIInChI=1S/C23H31F4N7O3/c1-4-29-14(2)20-19(24)18(17(35-3)11-30-20)16-12-34-21(31-13-32-34)22(33-16)37-10-9-36-8-6-15(28)5-7-23(25,26)27/h11-15,29H,4-10,28H2,1-3H3/t14?,15-/m0/s1
InChIKeyFXGBXNDOKFRXAM-LOACHALJSA-N
XLogP3.46
TPSA121.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-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 (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
The IUPAC name of (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine (CID 163278243) is (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-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 (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
The canonical SMILES for (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine is CCNC(C)c1ncc(OC)c(-c2cn3ncnc3c(OCCOCC[C@@H](N)CCC(F)(F)F)n2)c1F.
What is the InChIKey of (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
The InChIKey is FXGBXNDOKFRXAM-LOACHALJSA-N. The full InChI is InChI=1S/C23H31F4N7O3/c1-4-29-14(2)20-19(24)18(17(35-3)11-30-20)16-12-34-21(31-13-32-34)22(33-16)37-10-9-36-8-6-15(28)5-7-23(25,26)27/h11-15,29H,4-10,28H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]ethoxy]-6,6,6-trifluorohexan-3-amine?
(3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-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 529.54 g/mol, XLogP of 3.46, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[6-[2-[1-(ethylamino)ethyl]-3-fluoro-5-methoxy-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 163278243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).