9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

C24H31F6N5O5S — CID 155867710

About 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)

9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155867710) has the molecular formula C24H31F6N5O5S and a molecular weight of 615.60 g/mol. Its IUPAC name is 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155867710
• Molecular Formula: C24H31F6N5O5S
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.20
• IUPAC Name: 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCn1cc(CN2CCCC3(CCC(=O)N3Cc3csc(C)n3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N5OS.2C2HF3O2/c1-3-24-13-17(11-21-24)12-23-9-4-6-20(8-10-23)7-5-19(26)25(20)14-18-15-27-16(2)22-18;2*3-2(4,5)1(6)7/h11,13,15H,3-10,12,14H2,1-2H3;2*(H,6,7)
• InChIKey: JUMRBYDNTVVFHP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155867710) is 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CCCC3(CCC(=O)N3Cc3csc(C)n3)CC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JUMRBYDNTVVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.2C2HF3O2/c1-3-24-13-17(11-21-24)12-23-9-4-6-20(8-10-23)7-5-19(26)25(20)14-18-15-27-16(2)22-18;2*3-2(4,5)1(6)7/h11,13,15H,3-10,12,14H2,1-2H3;2*(H,6,7).

What are the key properties of 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)?

9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 615.60 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155867710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).