N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O3 — CID 118743149

IUPACN-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CC3CNC(=O)C2CCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O.C2HF3O2/c1-13-10-20-17(21-11-13)22-7-5-18(6-8-22)9-15(18)12-19-16(23)14-3-2-4-14;3-2(4,5)1(6)7/h10-11,14-15H,2-9,12H2,1H3,(H,19,23);(H,6,7)
InChIKeyUUBZVFACKGKJRT-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.94
Rot. Bonds4

About N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid

N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743149) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743149
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC NameN-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)CC3CNC(=O)C2CCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O.C2HF3O2/c1-13-10-20-17(21-11-13)22-7-5-18(6-8-22)9-15(18)12-19-16(23)14-3-2-4-14;3-2(4,5)1(6)7/h10-11,14-15H,2-9,12H2,1H3,(H,19,23);(H,6,7)
InChIKeyUUBZVFACKGKJRT-UHFFFAOYSA-N
XLogP2.94
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid (CID 118743149) is N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)CC3CNC(=O)C2CCC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UUBZVFACKGKJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.C2HF3O2/c1-13-10-20-17(21-11-13)22-7-5-18(6-8-22)9-15(18)12-19-16(23)14-3-2-4-14;3-2(4,5)1(6)7/h10-11,14-15H,2-9,12H2,1H3,(H,19,23);(H,6,7).
What are the key properties of N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid?
N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).