(2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine

C24H35F2N7O2 — CID 163278125

IUPAC(2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine
SMILESCCN[C@H](C)c1cc(-c2cn3ncnc3c(OCCCOC[C@@H](N)CCC(C)(F)F)n2)c(C)cn1
InChIInChI=1S/C24H35F2N7O2/c1-5-28-17(3)20-11-19(16(2)12-29-20)21-13-33-22(30-15-31-33)23(32-21)35-10-6-9-34-14-18(27)7-8-24(4,25)26/h11-13,15,17-18,28H,5-10,14,27H2,1-4H3/t17-,18+/m1/s1
InChIKeyLERSLUHQZPSGJK-MSOLQXFVSA-N
MW491.59 g/mol
LogP3.71
Rot. Bonds14

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

(2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine (PubChem CID 163278125) has the molecular formula C24H35F2N7O2 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine.

Molecular Properties

Compound Name(2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine
PubChem CID163278125
Molecular FormulaC24H35F2N7O2
Molecular Weight491.59 g/mol
Exact Mass491.28
IUPAC Name(2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine
SMILESCCN[C@H](C)c1cc(-c2cn3ncnc3c(OCCCOC[C@@H](N)CCC(C)(F)F)n2)c(C)cn1
InChIInChI=1S/C24H35F2N7O2/c1-5-28-17(3)20-11-19(16(2)12-29-20)21-13-33-22(30-15-31-33)23(32-21)35-10-6-9-34-14-18(27)7-8-24(4,25)26/h11-13,15,17-18,28H,5-10,14,27H2,1-4H3/t17-,18+/m1/s1
InChIKeyLERSLUHQZPSGJK-MSOLQXFVSA-N
XLogP3.71
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine?
The IUPAC name of (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine (CID 163278125) is (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine.
What is the SMILES notation for (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine?
The canonical SMILES for (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine is CCN[C@H](C)c1cc(-c2cn3ncnc3c(OCCCOC[C@@H](N)CCC(C)(F)F)n2)c(C)cn1.
What is the InChIKey of (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine?
The InChIKey is LERSLUHQZPSGJK-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H35F2N7O2/c1-5-28-17(3)20-11-19(16(2)12-29-20)21-13-33-22(30-15-31-33)23(32-21)35-10-6-9-34-14-18(27)7-8-24(4,25)26/h11-13,15,17-18,28H,5-10,14,27H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine?
(2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine has a molecular weight of 491.59 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[6-[2-[(1R)-1-(ethylamino)ethyl]-5-methyl-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]oxy]propoxy]-5,5-difluorohexan-2-amine is sourced from PubChem (CID 163278125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).