2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H27F3N4O2 — CID 118744978

IUPAC2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCC4)C3)C2)nc1
InChIInChI=1S/C17H26N4.C2HF3O2/c1-4-15(5-1)12-20-11-7-17(13-20)6-2-10-21(14-17)16-18-8-3-9-19-16;3-2(4,5)1(6)7/h3,8-9,15H,1-2,4-7,10-14H2;(H,6,7)
InChIKeyMYONMITVWYZTPC-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.20
Rot. Bonds3

About 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118744978) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118744978
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCC4)C3)C2)nc1
InChIInChI=1S/C17H26N4.C2HF3O2/c1-4-15(5-1)12-20-11-7-17(13-20)6-2-10-21(14-17)16-18-8-3-9-19-16;3-2(4,5)1(6)7/h3,8-9,15H,1-2,4-7,10-14H2;(H,6,7)
InChIKeyMYONMITVWYZTPC-UHFFFAOYSA-N
XLogP3.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118744978) is 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(CC4CCC4)C3)C2)nc1.
What is the InChIKey of 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is MYONMITVWYZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4.C2HF3O2/c1-4-15(5-1)12-20-11-7-17(13-20)6-2-10-21(14-17)16-18-8-3-9-19-16;3-2(4,5)1(6)7/h3,8-9,15H,1-2,4-7,10-14H2;(H,6,7).
What are the key properties of 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 400.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).