2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid

C23H29F5N4O4 — CID 155835121

IUPAC2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCCC3(CN(Cc4ccoc4C)CC(F)(F)C3)C2=O)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28F2N4O2.C2HF3O2/c1-15-9-18(25(3)24-15)11-27-7-4-6-20(19(27)28)12-21(22,23)14-26(13-20)10-17-5-8-29-16(17)2;3-2(4,5)1(6)7/h5,8-9H,4,6-7,10-14H2,1-3H3;(H,6,7)
InChIKeyXFLBJVIDRJVPHM-UHFFFAOYSA-N
MW520.50 g/mol
LogP3.91
Rot. Bonds4

About 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid

2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155835121) has the molecular formula C23H29F5N4O4 and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155835121
Molecular FormulaC23H29F5N4O4
Molecular Weight520.50 g/mol
Exact Mass520.21
IUPAC Name2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(CN2CCCC3(CN(Cc4ccoc4C)CC(F)(F)C3)C2=O)n(C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28F2N4O2.C2HF3O2/c1-15-9-18(25(3)24-15)11-27-7-4-6-20(19(27)28)12-21(22,23)14-26(13-20)10-17-5-8-29-16(17)2;3-2(4,5)1(6)7/h5,8-9H,4,6-7,10-14H2,1-3H3;(H,6,7)
InChIKeyXFLBJVIDRJVPHM-UHFFFAOYSA-N
XLogP3.91
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid (CID 155835121) is 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid is Cc1cc(CN2CCCC3(CN(Cc4ccoc4C)CC(F)(F)C3)C2=O)n(C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XFLBJVIDRJVPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2.C2HF3O2/c1-15-9-18(25(3)24-15)11-27-7-4-6-20(19(27)28)12-21(22,23)14-26(13-20)10-17-5-8-29-16(17)2;3-2(4,5)1(6)7/h5,8-9H,4,6-7,10-14H2,1-3H3;(H,6,7).
What are the key properties of 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid?
2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 520.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylpyrazol-3-yl)methyl]-10,10-difluoro-8-[(2-methylfuran-3-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).