N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O4 — CID 155831554

IUPACN-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCC1CCOC12CN(C1CCCC1)C2)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-11-19-8-9-20-16)21-7-5-14-6-10-24-18(14)12-22(13-18)15-3-1-2-4-15;3-2(4,5)1(6)7/h8-9,11,14-15H,1-7,10,12-13H2,(H,21,23);(H,6,7)
InChIKeyPPXANGYXXLZDJK-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.26
Rot. Bonds5

About N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155831554) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155831554
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC NameN-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCC1CCOC12CN(C1CCCC1)C2)c1cnccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-11-19-8-9-20-16)21-7-5-14-6-10-24-18(14)12-22(13-18)15-3-1-2-4-15;3-2(4,5)1(6)7/h8-9,11,14-15H,1-7,10,12-13H2,(H,21,23);(H,6,7)
InChIKeyPPXANGYXXLZDJK-UHFFFAOYSA-N
XLogP2.26
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155831554) is N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCC1CCOC12CN(C1CCCC1)C2)c1cnccn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PPXANGYXXLZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C2HF3O2/c23-17(16-11-19-8-9-20-16)21-7-5-14-6-10-24-18(14)12-22(13-18)15-3-1-2-4-15;3-2(4,5)1(6)7/h8-9,11,14-15H,1-7,10,12-13H2,(H,21,23);(H,6,7).
What are the key properties of N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyclopentyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).