6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O6S — CID 118746320

About 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746320) has the molecular formula C22H25F6N5O6S and a molecular weight of 601.53 g/mol. Its IUPAC name is 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746320
• Molecular Formula: C22H25F6N5O6S
• Molecular Weight: 601.53 g/mol
• Exact Mass: 601.14
• IUPAC Name: 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1ccsc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N5O2S.2C2HF3O2/c1-14(24)23-10-17(25)22(16-7-19-20(2)9-16)13-18(23)4-5-21(12-18)8-15-3-6-26-11-15;2*3-2(4,5)1(6)7/h3,6-7,9,11H,4-5,8,10,12-13H2,1-2H3;2*(H,6,7)
• InChIKey: CAQYVRMWGWUANO-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 136.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118746320) is 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CC(=O)N(c2cnn(C)c2)CC12CCN(Cc1ccsc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CAQYVRMWGWUANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S.2C2HF3O2/c1-14(24)23-10-17(25)22(16-7-19-20(2)9-16)13-18(23)4-5-21(12-18)8-15-3-6-26-11-15;2*3-2(4,5)1(6)7/h3,6-7,9,11H,4-5,8,10,12-13H2,1-2H3;2*(H,6,7).

What are the key properties of 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?

6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 601.53 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).