N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O6 — CID 155848993

IUPACN-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC3(COC(CNC(=O)C4CCC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-20-8-13(6-19-20)9-21-10-17(11-21)5-15(23-12-17)7-18-16(22)14-3-2-4-14;2*3-2(4,5)1(6)7/h6,8,14-15H,2-5,7,9-12H2,1H3,(H,18,22);2*(H,6,7)
InChIKeyUAUGNSMFEUFYKV-UHFFFAOYSA-N
MW546.47 g/mol
LogP2.19
Rot. Bonds5

About N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848993) has the molecular formula C21H28F6N4O6 and a molecular weight of 546.47 g/mol. Its IUPAC name is N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848993
Molecular FormulaC21H28F6N4O6
Molecular Weight546.47 g/mol
Exact Mass546.19
IUPAC NameN-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC3(COC(CNC(=O)C4CCC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.2C2HF3O2/c1-20-8-13(6-19-20)9-21-10-17(11-21)5-15(23-12-17)7-18-16(22)14-3-2-4-14;2*3-2(4,5)1(6)7/h6,8,14-15H,2-5,7,9-12H2,1H3,(H,18,22);2*(H,6,7)
InChIKeyUAUGNSMFEUFYKV-UHFFFAOYSA-N
XLogP2.19
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(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

Related Compounds

N-[[2-(thiophen-2-ylmethyl)-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 118744375
1,1-dimethyl-3-[[(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]urea;2,2,2-trifluoroacetic acid
CID 155854209
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847570
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
2-methyl-N-[2-[2-[(1-methylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrazole-3-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155826054
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
N-[[2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 155832191
(3aR,7aR)-N-cyclopropyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828404
N-(cyclopropylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-5-azaspiro[2.4]heptane-2-carboxamide
CID 134070356
N-[[(1R,3aS,7aS)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide
CID 131697545
N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 155847672

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155848993) is N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC3(COC(CNC(=O)C4CCC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UAUGNSMFEUFYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.2C2HF3O2/c1-20-8-13(6-19-20)9-21-10-17(11-21)5-15(23-12-17)7-18-16(22)14-3-2-4-14;2*3-2(4,5)1(6)7/h6,8,14-15H,2-5,7,9-12H2,1H3,(H,18,22);2*(H,6,7).
What are the key properties of N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methyl]cyclobutanecarboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).