2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid

C24H33F3N6O5 — CID 11757101

IUPAC2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N6O3.C2HF3O2/c1-17-14-24-10-11-28(17)20-22(27-9-8-25-20)30-13-12-29-19-5-3-7-26-21(19)31-16-18-4-2-6-23-15-18;3-2(4,5)1(6)7/h3,5,7-9,17-18,23-24H,2,4,6,10-16H2,1H3;(H,6,7)/t17-,18?;/m1./s1
InChIKeyYLBVJTIPOGGWDI-XRVQSCEISA-N
MW542.56 g/mol
LogP2.14
Rot. Bonds9

About 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid

2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 11757101) has the molecular formula C24H33F3N6O5 and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID11757101
Molecular FormulaC24H33F3N6O5
Molecular Weight542.56 g/mol
Exact Mass542.25
IUPAC Name2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCC1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N6O3.C2HF3O2/c1-17-14-24-10-11-28(17)20-22(27-9-8-25-20)30-13-12-29-19-5-3-7-26-21(19)31-16-18-4-2-6-23-15-18;3-2(4,5)1(6)7/h3,5,7-9,17-18,23-24H,2,4,6,10-16H2,1H3;(H,6,7)/t17-,18?;/m1./s1
InChIKeyYLBVJTIPOGGWDI-XRVQSCEISA-N
XLogP2.14
TPSA130.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid (CID 11757101) is 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid is C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCC1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is YLBVJTIPOGGWDI-XRVQSCEISA-N. The full InChI is InChI=1S/C22H32N6O3.C2HF3O2/c1-17-14-24-10-11-28(17)20-22(27-9-8-25-20)30-13-12-29-19-5-3-7-26-21(19)31-16-18-4-2-6-23-15-18;3-2(4,5)1(6)7/h3,5,7-9,17-18,23-24H,2,4,6,10-16H2,1H3;(H,6,7)/t17-,18?;/m1./s1.
What are the key properties of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 542.56 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-(piperidin-3-ylmethoxy)-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11757101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).