5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile

C29H36F2N6O2S — CID 176681908

About 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile

5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 176681908) has the molecular formula C29H36F2N6O2S and a molecular weight of 570.71 g/mol. Its IUPAC name is 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
• PubChem CID: 176681908
• Molecular Formula: C29H36F2N6O2S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.26
• IUPAC Name: 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile
• SMILES: CNC1CCN(C(=O)N2CCN(Cc3cc(C#N)c(SC)[nH]c3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C29H36F2N6O2S/c1-33-22-7-10-37(25(15-22)23-14-21(30)5-6-24(23)31)28(39)35-11-12-36(29(18-35)8-3-4-9-29)17-20-13-19(16-32)27(40-2)34-26(20)38/h5-6,13-14,22,25,33H,3-4,7-12,15,17-18H2,1-2H3,(H,34,38)/t22?,25-/m0/s1
• InChIKey: JMYBMJOWQDHPOA-TUXUZCGSSA-N
• XLogP: 4.22
• TPSA: 95.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?

The IUPAC name of 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile (CID 176681908) is 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?

The canonical SMILES for 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile is CNC1CCN(C(=O)N2CCN(Cc3cc(C#N)c(SC)[nH]c3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1.

What is the InChIKey of 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?

The InChIKey is JMYBMJOWQDHPOA-TUXUZCGSSA-N. The full InChI is InChI=1S/C29H36F2N6O2S/c1-33-22-7-10-37(25(15-22)23-14-21(30)5-6-24(23)31)28(39)35-11-12-36(29(18-35)8-3-4-9-29)17-20-13-19(16-32)27(40-2)34-26(20)38/h5-6,13-14,22,25,33H,3-4,7-12,15,17-18H2,1-2H3,(H,34,38)/t22?,25-/m0/s1.

What are the key properties of 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile?

5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 570.71 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-[(2S)-2-(2,5-difluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-2-methylsulfanyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 176681908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).