1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione

C31H42F2N6O2 — CID 175860330

About 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione

1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 175860330) has the molecular formula C31H42F2N6O2 and a molecular weight of 568.71 g/mol. Its IUPAC name is 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 175860330
• Molecular Formula: C31H42F2N6O2
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.33
• IUPAC Name: 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1ccc(N2CCC3(CCC(CN4CCC(n5ccc(C(F)F)n5)CC4)CC3)CC2)c(N2CCC(=O)NC2=O)c1
• InChI: InChI=1S/C31H42F2N6O2/c1-22-2-3-26(27(20-22)38-16-9-28(40)34-30(38)41)37-18-12-31(13-19-37)10-4-23(5-11-31)21-36-14-6-24(7-15-36)39-17-8-25(35-39)29(32)33/h2-3,8,17,20,23-24,29H,4-7,9-16,18-19,21H2,1H3,(H,34,40,41)
• InChIKey: INPOVZGPHJPRDX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione (CID 175860330) is 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione is Cc1ccc(N2CCC3(CCC(CN4CCC(n5ccc(C(F)F)n5)CC4)CC3)CC2)c(N2CCC(=O)NC2=O)c1.

What is the InChIKey of 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is INPOVZGPHJPRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N6O2/c1-22-2-3-26(27(20-22)38-16-9-28(40)34-30(38)41)37-18-12-31(13-19-37)10-4-23(5-11-31)21-36-14-6-24(7-15-36)39-17-8-25(35-39)29(32)33/h2-3,8,17,20,23-24,29H,4-7,9-16,18-19,21H2,1H3,(H,34,40,41).

What are the key properties of 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione?

1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 568.71 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[9-[[4-[3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecan-3-yl]-5-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 175860330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).