3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one

C28H37F3N6O2 — CID 155922068

About 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one

3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922068) has the molecular formula C28H37F3N6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922068
• Molecular Formula: C28H37F3N6O2
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.29
• IUPAC Name: 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CCc1nc(N2CC3(CCN(CCC(F)(F)F)CC3)N(Cc3cccc(OC)c3)C2=O)ccc1C1CNNC1
• InChI: InChI=1S/C28H37F3N6O2/c1-3-24-23(21-16-32-33-17-21)7-8-25(34-24)36-19-27(9-12-35(13-10-27)14-11-28(29,30)31)37(26(36)38)18-20-5-4-6-22(15-20)39-2/h4-8,15,21,32-33H,3,9-14,16-19H2,1-2H3
• InChIKey: ZOQDPATYIBTHTD-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922068) is 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one is CCc1nc(N2CC3(CCN(CCC(F)(F)F)CC3)N(Cc3cccc(OC)c3)C2=O)ccc1C1CNNC1.

What is the InChIKey of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is ZOQDPATYIBTHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O2/c1-3-24-23(21-16-32-33-17-21)7-8-25(34-24)36-19-27(9-12-35(13-10-27)14-11-28(29,30)31)37(26(36)38)18-20-5-4-6-22(15-20)39-2/h4-8,15,21,32-33H,3,9-14,16-19H2,1-2H3.

What are the key properties of 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one?

3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 546.64 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-methoxyphenyl)methyl]-8-(3,3,3-trifluoropropyl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).