2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H29F3N4O2 — CID 155838560

IUPAC2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CCC4)C3)CC2)cn1
InChIInChI=1S/C18H28N4.C2HF3O2/c1-3-16(4-1)14-21-10-2-5-18(15-21)6-11-22(12-7-18)17-13-19-8-9-20-17;3-2(4,5)1(6)7/h8-9,13,16H,1-7,10-12,14-15H2;(H,6,7)
InChIKeyLRSKGXNGWOONAM-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.59
Rot. Bonds3

About 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155838560) has the molecular formula C20H29F3N4O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155838560
Molecular FormulaC20H29F3N4O2
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CCC4)C3)CC2)cn1
InChIInChI=1S/C18H28N4.C2HF3O2/c1-3-16(4-1)14-21-10-2-5-18(15-21)6-11-22(12-7-18)17-13-19-8-9-20-17;3-2(4,5)1(6)7/h8-9,13,16H,1-7,10-12,14-15H2;(H,6,7)
InChIKeyLRSKGXNGWOONAM-UHFFFAOYSA-N
XLogP3.59
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155838560) is 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCCN(CC4CCC4)C3)CC2)cn1.
What is the InChIKey of 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is LRSKGXNGWOONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.C2HF3O2/c1-3-16(4-1)14-21-10-2-5-18(15-21)6-11-22(12-7-18)17-13-19-8-9-20-17;3-2(4,5)1(6)7/h8-9,13,16H,1-7,10-12,14-15H2;(H,6,7).
What are the key properties of 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 414.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).