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

C25H35F3N6O5 — CID 10007886

IUPAC2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCC1CCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N6O3.C2HF3O2/c1-18-17-24-11-13-29(18)21-23(27-10-9-25-21)32-16-15-30-20-6-3-8-26-22(20)31-14-7-19-5-4-12-28(19)2;3-2(4,5)1(6)7/h3,6,8-10,18-19,24H,4-5,7,11-17H2,1-2H3;(H,6,7)/t18-,19?;/m1./s1
InChIKeySYGZCJOYJBRJRZ-KIKMZWSBSA-N
MW556.59 g/mol
LogP2.62
Rot. Bonds10

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

2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 10007886) has the molecular formula C25H35F3N6O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID10007886
Molecular FormulaC25H35F3N6O5
Molecular Weight556.59 g/mol
Exact Mass556.26
IUPAC Name2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCC1CCCN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N6O3.C2HF3O2/c1-18-17-24-11-13-29(18)21-23(27-10-9-25-21)32-16-15-30-20-6-3-8-26-22(20)31-14-7-19-5-4-12-28(19)2;3-2(4,5)1(6)7/h3,6,8-10,18-19,24H,4-5,7,11-17H2,1-2H3;(H,6,7)/t18-,19?;/m1./s1
InChIKeySYGZCJOYJBRJRZ-KIKMZWSBSA-N
XLogP2.62
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid (CID 10007886) is 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-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-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid is C[C@@H]1CNCCN1c1nccnc1OCCOc1cccnc1OCCC1CCCN1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is SYGZCJOYJBRJRZ-KIKMZWSBSA-N. The full InChI is InChI=1S/C23H34N6O3.C2HF3O2/c1-18-17-24-11-13-29(18)21-23(27-10-9-25-21)32-16-15-30-20-6-3-8-26-22(20)31-14-7-19-5-4-12-28(19)2;3-2(4,5)1(6)7/h3,6,8-10,18-19,24H,4-5,7,11-17H2,1-2H3;(H,6,7)/t18-,19?;/m1./s1.
What are the key properties of 2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid?
2-[(2R)-2-methylpiperazin-1-yl]-3-[2-[[2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 556.59 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 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-[2-(1-methylpyrrolidin-2-yl)ethoxy]-3-pyridinyl]oxy]ethoxy]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10007886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).