3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H30F3N5O3 — CID 118963867

About 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 118963867) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 118963867
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(=O)c1ccc(N2CC3(CCN(Cc4cn(C(C)(C)C)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)nc1
• InChI: InChI=1S/C28H30F3N5O3/c1-17(37)18-5-8-22(32-13-18)35-16-28(39-26(35)38)9-11-34(12-10-28)14-19-15-36(27(2,3)4)33-25(19)20-6-7-21(29)24(31)23(20)30/h5-8,13,15H,9-12,14,16H2,1-4H3
• InChIKey: HPYAYWVGSWFCMD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 118963867) is 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(=O)c1ccc(N2CC3(CCN(Cc4cn(C(C)(C)C)nc4-c4ccc(F)c(F)c4F)CC3)OC2=O)nc1.

What is the InChIKey of 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is HPYAYWVGSWFCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-17(37)18-5-8-22(32-13-18)35-16-28(39-26(35)38)9-11-34(12-10-28)14-19-15-36(27(2,3)4)33-25(19)20-6-7-21(29)24(31)23(20)30/h5-8,13,15H,9-12,14,16H2,1-4H3.

What are the key properties of 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 541.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-acetyl-2-pyridinyl)-8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 118963867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).