6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C20H24F3N5O4S — CID 118743302

IUPAC6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2S.C2HF3O2/c1-14(24)23-11-17(25)22(15-8-19-20(2)9-15)13-18(23)5-6-21(12-18)10-16-4-3-7-26-16;3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-13H2,1-2H3;(H,6,7)
InChIKeyUBUHNMJWEQPRLH-UHFFFAOYSA-N
MW487.50 g/mol
LogP1.95
Rot. Bonds3

About 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118743302) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118743302
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2S.C2HF3O2/c1-14(24)23-11-17(25)22(15-8-19-20(2)9-15)13-18(23)5-6-21(12-18)10-16-4-3-7-26-16;3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-13H2,1-2H3;(H,6,7)
InChIKeyUBUHNMJWEQPRLH-UHFFFAOYSA-N
XLogP1.95
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118743302) is 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is UBUHNMJWEQPRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.C2HF3O2/c1-14(24)23-11-17(25)22(15-8-19-20(2)9-15)13-18(23)5-6-21(12-18)10-16-4-3-7-26-16;3-2(4,5)1(6)7/h3-4,7-9H,5-6,10-13H2,1-2H3;(H,6,7).
What are the key properties of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 487.50 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).