N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 166362829

IUPACN-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccccc2)C2(CC2)C1)c1cc(-c2ccoc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c27-21(20-12-19(24-25-20)17-7-11-28-15-17)23-18-6-10-26(22(13-18)8-9-22)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,7,11-12,15,18H,6,8-10,13-14H2,(H,23,27)(H,24,25);(H,6,7)
InChIKeyYQKFMSLGTJGYOM-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.23
Rot. Bonds5

About N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166362829) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166362829
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC NameN-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2ccccc2)C2(CC2)C1)c1cc(-c2ccoc2)n[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c27-21(20-12-19(24-25-20)17-7-11-28-15-17)23-18-6-10-26(22(13-18)8-9-22)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,7,11-12,15,18H,6,8-10,13-14H2,(H,23,27)(H,24,25);(H,6,7)
InChIKeyYQKFMSLGTJGYOM-UHFFFAOYSA-N
XLogP4.23
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166362829) is N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN(Cc2ccccc2)C2(CC2)C1)c1cc(-c2ccoc2)n[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YQKFMSLGTJGYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c27-21(20-12-19(24-25-20)17-7-11-28-15-17)23-18-6-10-26(22(13-18)8-9-22)14-16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,7,11-12,15,18H,6,8-10,13-14H2,(H,23,27)(H,24,25);(H,6,7).
What are the key properties of N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-4-azaspiro[2.5]octan-7-yl)-3-(furan-3-yl)-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166362829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).