(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)

C24H30F6N4O5S — CID 155859366

About (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)

(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859366) has the molecular formula C24H30F6N4O5S and a molecular weight of 600.58 g/mol. Its IUPAC name is (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155859366
• Molecular Formula: C24H30F6N4O5S
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.18
• IUPAC Name: (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)n1nccc1[C@@H]1CN(Cc2ccsc2)C[C@]12CCCN(C)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H28N4OS.2C2HF3O2/c1-15(2)24-18(5-8-21-24)17-12-23(11-16-6-10-26-13-16)14-20(17)7-4-9-22(3)19(20)25;2*3-2(4,5)1(6)7/h5-6,8,10,13,15,17H,4,7,9,11-12,14H2,1-3H3;2*(H,6,7)/t17-,20+;;/m0../s1
• InChIKey: SQNPEHXZTYRAKZ-RHXOVYDGSA-N
• XLogP: 4.63
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) (CID 155859366) is (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is CC(C)n1nccc1[C@@H]1CN(Cc2ccsc2)C[C@]12CCCN(C)C2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SQNPEHXZTYRAKZ-RHXOVYDGSA-N. The full InChI is InChI=1S/C20H28N4OS.2C2HF3O2/c1-15(2)24-18(5-8-21-24)17-12-23(11-16-6-10-26-13-16)14-20(17)7-4-9-22(3)19(20)25;2*3-2(4,5)1(6)7/h5-6,8,10,13,15,17H,4,7,9,11-12,14H2,1-3H3;2*(H,6,7)/t17-,20+;;/m0../s1.

What are the key properties of (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid)?

(4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 600.58 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-methyl-4-(2-propan-2-ylpyrazol-3-yl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).