2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C19H23F3N4O3S — CID 155824701

IUPAC2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(Cc4ccsc4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-19-11-15(9-18-19)21-7-5-17(16(21)22)4-2-6-20(13-17)10-14-3-8-23-12-14;3-2(4,5)1(6)7/h3,8-9,11-12H,2,4-7,10,13H2,1H3;(H,6,7)
InChIKeyVDEGNPUQPUPIPW-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.13
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155824701) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155824701
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CCC3(CCCN(Cc4ccsc4)C3)C2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4OS.C2HF3O2/c1-19-11-15(9-18-19)21-7-5-17(16(21)22)4-2-6-20(13-17)10-14-3-8-23-12-14;3-2(4,5)1(6)7/h3,8-9,11-12H,2,4-7,10,13H2,1H3;(H,6,7)
InChIKeyVDEGNPUQPUPIPW-UHFFFAOYSA-N
XLogP3.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155824701) is 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CCC3(CCCN(Cc4ccsc4)C3)C2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VDEGNPUQPUPIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.C2HF3O2/c1-19-11-15(9-18-19)21-7-5-17(16(21)22)4-2-6-20(13-17)10-14-3-8-23-12-14;3-2(4,5)1(6)7/h3,8-9,11-12H,2,4-7,10,13H2,1H3;(H,6,7).
What are the key properties of 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-9-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).