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

C₂₇H₃₅FN₆O₃ — CID 155922033

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

8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 155922033) has the molecular formula C₂₇H₃₅FN₆O₃ and a molecular weight of 510.61 g/mol. Its IUPAC name is 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 155922033
• Molecular Formula: C₂₇H₃₅FN₆O₃
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.28
• IUPAC Name: 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: CCc1nc(N2CC3(CCN(C(C)=O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1
• InChI: InChI=1S/C27H35FN6O3/c1-4-24-23(20-14-29-30-15-20)5-6-25(31-24)33-17-27(7-9-32(10-8-27)18(2)35)34(26(33)36)16-19-11-21(28)13-22(12-19)37-3/h5-6,11-13,20,29-30H,4,7-10,14-17H2,1-3H3
• InChIKey: GNRNSZZUOBPJRD-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one (CID 155922033) is 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one.

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

The canonical SMILES for 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is CCc1nc(N2CC3(CCN(C(C)=O)CC3)N(Cc3cc(F)cc(OC)c3)C2=O)ccc1C1CNNC1.

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

The InChIKey is GNRNSZZUOBPJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-4-24-23(20-14-29-30-15-20)5-6-25(31-24)33-17-27(7-9-32(10-8-27)18(2)35)34(26(33)36)16-19-11-21(28)13-22(12-19)37-3/h5-6,11-13,20,29-30H,4,7-10,14-17H2,1-3H3.

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

8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 510.61 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-acetyl-3-(6-ethyl-5-pyrazolidin-4-yl-2-pyridinyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 155922033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922033 — identifiers, structure, computed properties (public domain)

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