5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one

C32H37F2N5O2 — CID 176681954

About 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one

5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one (PubChem CID 176681954) has the molecular formula C32H37F2N5O2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one
• PubChem CID: 176681954
• Molecular Formula: C32H37F2N5O2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.29
• IUPAC Name: 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C3(CCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C32H37F2N5O2/c1-35-25-10-13-39(29(17-25)26-16-24(33)8-9-27(26)34)31(41)37-14-15-38(32(21-37)11-5-12-32)20-23-19-36-28(18-30(23)40)22-6-3-2-4-7-22/h2-4,6-9,16,18-19,25,29,35H,5,10-15,17,20-21H2,1H3,(H,36,40)/t25-,29+/m1/s1
• InChIKey: POHQFICVNYSSTJ-IRPSRAIASA-N
• XLogP: 4.91
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one?

The IUPAC name of 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one (CID 176681954) is 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one.

What is the SMILES notation for 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one?

The canonical SMILES for 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one is CN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccccc4)cc3=O)C3(CCC3)C2)[C@H](c2cc(F)ccc2F)C1.

What is the InChIKey of 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one?

The InChIKey is POHQFICVNYSSTJ-IRPSRAIASA-N. The full InChI is InChI=1S/C32H37F2N5O2/c1-35-25-10-13-39(29(17-25)26-16-24(33)8-9-27(26)34)31(41)37-14-15-38(32(21-37)11-5-12-32)20-23-19-36-28(18-30(23)40)22-6-3-2-4-7-22/h2-4,6-9,16,18-19,25,29,35H,5,10-15,17,20-21H2,1H3,(H,36,40)/t25-,29+/m1/s1.

What are the key properties of 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one?

5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one has a molecular weight of 561.68 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-5,8-diazaspiro[3.5]nonan-5-yl]methyl]-2-phenyl-1H-pyridin-4-one is sourced from PubChem (CID 176681954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).