5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one

C33H38F3N5O2 — CID 176681665

About 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one

5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one (PubChem CID 176681665) has the molecular formula C33H38F3N5O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one
• PubChem CID: 176681665
• Molecular Formula: C33H38F3N5O2
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.30
• IUPAC Name: 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one
• SMILES: CN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccc(F)cc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C33H38F3N5O2/c1-37-26-10-13-41(30(17-26)27-16-25(35)8-9-28(27)36)32(43)39-14-15-40(33(21-39)11-2-3-12-33)20-23-19-38-29(18-31(23)42)22-4-6-24(34)7-5-22/h4-9,16,18-19,26,30,37H,2-3,10-15,17,20-21H2,1H3,(H,38,42)/t26-,30+/m1/s1
• InChIKey: DLJCAZDGFJISRU-VIZCGCQYSA-N
• XLogP: 5.43
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one?

The IUPAC name of 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one (CID 176681665) is 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one.

What is the SMILES notation for 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one?

The canonical SMILES for 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one is CN[C@@H]1CCN(C(=O)N2CCN(Cc3c[nH]c(-c4ccc(F)cc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1.

What is the InChIKey of 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one?

The InChIKey is DLJCAZDGFJISRU-VIZCGCQYSA-N. The full InChI is InChI=1S/C33H38F3N5O2/c1-37-26-10-13-41(30(17-26)27-16-25(35)8-9-28(27)36)32(43)39-14-15-40(33(21-39)11-2-3-12-33)20-23-19-38-29(18-31(23)42)22-4-6-24(34)7-5-22/h4-9,16,18-19,26,30,37H,2-3,10-15,17,20-21H2,1H3,(H,38,42)/t26-,30+/m1/s1.

What are the key properties of 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one?

5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one has a molecular weight of 593.69 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-(4-fluorophenyl)-1H-pyridin-4-one is sourced from PubChem (CID 176681665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).